Background:Pistacia chinensis Bunge has been traditionally used to manage various conditions,including asthma,pain,inflammation,hepatoprotection,and diabetes.The study was conducted to investigate the antioxidant and ...Background:Pistacia chinensis Bunge has been traditionally used to manage various conditions,including asthma,pain,inflammation,hepatoprotection,and diabetes.The study was conducted to investigate the antioxidant and anti-lipoxygenase(LOX)properties of the isolated compound 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one from Pistacia chinensis.Methods:LOX assay and antioxidant activity using 2,2-diphenyl-1-picrylhydrazyl(DPPH)assay were performed.Molecular docking studies were conducted using a molecular operating environment.Results:The LOX assay revealed significant inhibitory effects at 0.2µM concentration,with an IC50 value of 37.80µM.The antioxidant effect demonstrated dose-dependency across 5 to 100µg/mL concentrations,reaching 93.09%at 100µg/mL,comparable to ascorbic acid’s 95.43%effect.Molecular docking studies highlighted strong interactions with the lipoxygenase enzyme,presenting an excellent docking score of-10.98 kcal/mol.Conclusion:These findings provide valuable insights into Pistacia chinensis’chemical components and biological effects,reinforcing its traditional medicinal applications.展开更多
Background:In this present study,we have screened major phytoconstituents of Nilavembu Kudineer against critical COVID-19 target proteins that cause severe pneumonia globally.In addition,a human receptor protein that ...Background:In this present study,we have screened major phytoconstituents of Nilavembu Kudineer against critical COVID-19 target proteins that cause severe pneumonia globally.In addition,a human receptor protein that facilitates viral entry into the host cell was also targeted.Methods:Phytoconstituents derived from Nilavembu Kudineer formulation were docked against 12 major proteins,which help viral entry,viral proliferation,and a human receptor facilitate the viral entry into the host cells.The major metabolites of Nilavembu Kudineer were retrieved based on literature from the PubChem database.The docked complex was subjected to MD simulation studies to verify its binding mode and the stability of the interactions.The binding energy analysis was performed to estimate the binding affinity between the compounds and their respective receptors using MM/GBSA.Results:Docking studies have shown that three major plants in the polyherbal formulation,Andrographis paniculata,Mollugo cerviana,and Zingiber officinale,have 14 potential compounds that have better binding affinity against COVID-19 proteins and their host receptor protein.MD studies and binding energy calculations also confirmed that these compounds possess better stability and strong binding energy with these proteins.Conclusion:In silico analyses suggest that phytoconstituents from Nilavembu Kudineer possess promising multi-target antiviral activity against COVID-19.These findings provide a rationale for further experimental studies to validate their therapeutic potential for the treatment of COVID-19.展开更多
Pimpinella anisum,commonly known as anise,is generally used in both folk medicine and the culinary world.In traditional medicine,it is valued for its digestive,respiratory,and antispasmodic properties.This study aims ...Pimpinella anisum,commonly known as anise,is generally used in both folk medicine and the culinary world.In traditional medicine,it is valued for its digestive,respiratory,and antispasmodic properties.This study aims to examine the volatile compounds and antibacterial effect of P.anisum essential oil(PAEO)as well as for the first time its genotoxicity employing both in vitro and computational approaches.Gas chromatography-mass spectrometry(GC-MS)analysis identified anethole as the principal compound,which comprises 92.47%of PAEO.PAEO was tested for its potential antibacterial properties against Bacillus subtilis ATCC 6633,Listeria innocua ATCC 33090,Staphylococcus aureus ATCC 29213,Klebsiella aerogenes ATCC 13048,and a clinical strain of Salmonella enterica serotype Typhi.PAEO displayed noteworthy antibacterial action toward all tested bacteria,especially Staphylococcus aureus,with an inhibition zone of 21.43±0.87 mm,as determined by the disc-diffusion test.Varied between 0.0625%and 2%v/v,while the MBC values ranged from 0.125%to 8%v/v,reflecting the strength of the tested EO.The MBC/MIC ratios indicated the bactericidal nature of PAEO.The results of molecular docking revealed strong binding interactions between key PAEO molecules and microbial target proteins.ADMET(Absorption,Distribution,Metabolism,Excretion,and Toxicity)analysis confirmed favorable pharmacokinetic properties,indicating its potential as a safe therapeutic agent.Additionally,genotoxicity was assessed using the comet assay,which demonstrated minimal genotoxic risk,affirming the oil’s safety.These results highlight the promising antimicrobial properties of PAEO and its possible use as an active agent in the pharmacy,food,and cosmetic sectors.展开更多
To elucidate the mechanisms underlying the therapeutic effects of the herbal medicine pair Smilax Glabra and Semen Coicis in treating gout and hyperuricemia,a comprehensive analysis was conducted using network pharmac...To elucidate the mechanisms underlying the therapeutic effects of the herbal medicine pair Smilax Glabra and Semen Coicis in treating gout and hyperuricemia,a comprehensive analysis was conducted using network pharmacology and molecular docking methods.Disease-associated targets for gout and hyperuricemia were identified from the GeneCards,OMIM,Disgenet,and TTD databases,while the key active components and their corresponding targets for Smilax Glabra and Semen Coicis were obtained from the TCSMP database.The intersection of these targets enabled the construction of a protein-protein interaction(PPI)network,which was subsequently visualized and analyzed.Core targets were further subjected to Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analyses to elucidate the biological processes and pathways involved.Molecular docking was then employed to validate the reliability of the interactions between the active components and the identified targets.The analysis revealed that Smilax Glabra and Semen Coicis contained 15 bioactive components that interacted with 393 potential targets,while gout and hyperuricemia were associated with 660 targets in total.The primary active compounds implicated in treating these conditions included diosgenin,quercetin,and naringenin,which were found to interact with crucial hub targets such as BCL2,CASP3,and MAPK3.These interactions suggested that the herbal medicine pair modulated several biological processes,including gland development and the regulation of body fluid levels,through pathways involving membrane rafts,membrane microdomains,and nuclear receptor activities.Enrichment analyses highlighted their involvement in multiple signaling pathways,such as EGFR tyrosine kinase inhibitor resistance,phospholipase D signaling,and platelet activation.Molecular docking confirmed the strong binding affinities between the hub genes and the major active components,supporting their potential role in therapeutic efficacy.This study demonstrated that Smilax Glabra and Semen Coicis might offer a promising therapeutic strategy for gout and hyperuricemia by targeting multiple molecular components,biological functions,and pathways.The findings underscored the unique potential of traditional Chinese medicine(TCM)in managing complex diseases by leveraging synergistic effects across diverse biological mechanisms.展开更多
Bio-inspired magnetic helical microrobots have great potential for biomedical and micromanipulation applications. Precise interaction with objects in liquid environments is an important prerequisite and challenge for ...Bio-inspired magnetic helical microrobots have great potential for biomedical and micromanipulation applications. Precise interaction with objects in liquid environments is an important prerequisite and challenge for helical microrobots to perform various tasks. In this study, an automatic control method is proposed to realize the axial docking of helical microrobots with arbitrarily placed cylindrical objects in liquid environments. The docking process is divided into ascent, approach, alignment, and insertion stages. First, a 3D docking path is planned according to the positions and orientations of the microrobot and the target object. Second, a steering-based 3D path-following controller guides the helical microrobot to rise away from the container bottom and approach the target along the path. Third, based on path design with gravity compensation and steering output limits, alignment of position and orientation can be accomplished simultaneously. Finally, the helical microrobot completes the docking under the rotating magnetic field along the target orientation. Experiments verified the automatic docking of the helical microrobot with static targets, including connecting with micro-shafts and inserting into micro-tubes. The object grasping of a reconfigurable helical microrobot aided by 3D automatic docking was also demonstrated. This method enables precise docking of helical microrobots with objects, which might be used for capture and sampling, in vivo navigation control, and functional assembly of microrobots.展开更多
BACKGROUND Camellia luteoflora is a unique variety of Camellia in China which is only distributes in Chishui City,Guizhou Province and Luzhou City,Sichuan Province.Its dried leaves are used by local residents as tea t...BACKGROUND Camellia luteoflora is a unique variety of Camellia in China which is only distributes in Chishui City,Guizhou Province and Luzhou City,Sichuan Province.Its dried leaves are used by local residents as tea to drink with light yellow and special aroma for health care.It has high potential economic medicinal value.Colon adenocarcinoma(COAD)is the third most frequent malignancy and its incidence and mortality is increasing.However,the current common treatments for COAD bring great side effects.In recent years,natural products and their various de-rivatives have shown significant potential to supplement conventional therapies and to reduce associated toxicity while improving efficacy.In order to overcome the limitations of traditional treatment methods,the global demand and development of natural anti-COAD drugs were increasingly hindered.AIM To investigate the potential targets and mechanisms of Camellia luteoflora anti-COAD.METHODS Nuclear magnetic resonance and mass spectrometry was used to identified the compounds of Camellia luteoflora.Network pharmacology analysis and survival analysis was used in this study to investigate the anti-COAD effect and mechanism of Camellia luteoflora.RESULTS Firstly,a total of 13 compounds were identified.Secondly,10 active ingredients for 204 potential targets were screened and protein-protein interaction analysis showed that TP53,STAT3,ESR1,MAPK8,AKR1C3,RELA,CYP19A1,CYP1A1,JUN and CYP17A1 were hub targets.GO and KEGG enrichment analyses revealed that Camellia luteoflora exerted anti-COAD effect through multiple functions and pathways.Then,the analysis of survival and stage indicated that TP53 was highly expressed in COAD and the overall survival of high-TP53 and high-CYP19A1 COAD patients was significantly shorter than the low group and there was significant difference in MAPK and RELA expression between different stages.Finally,the molecular docking results demonstrated the binding affinities and sites between active ingredients and TP53,STAT3,ESR1.CONCLUSION Our study systematically demonstrated the potential anti-COAD mechanism of Camellia luteoflora and provided a theoretical basis for its further application in the COAD treatment.展开更多
To investigate the targets and mechanism of Hedysarum Multijugum Maxim(HMM)in treatment of bladder cancer(BC).Based on Traditional Chinese Medicine Systems Pharmacology(TCMSP)and gene databases,active substances and p...To investigate the targets and mechanism of Hedysarum Multijugum Maxim(HMM)in treatment of bladder cancer(BC).Based on Traditional Chinese Medicine Systems Pharmacology(TCMSP)and gene databases,active substances and potential targets of HMM were screened,and the HMM-active substances-targets-BC(HATB)regulatory network and PPI network were constructed.Hub targets were screened by Cytoscape.The main active substances and Hub targets were molecularly docked with AutoDock and visualized by PyMOL.12 Hub targets were screened.Molecular docking showed that active substances mainly acted on MAPK14,MAPK1 and CCND1.The bindings of calycosin to MAPK14,formononetin to MAPK14,and calycosin to CCND1 were stable.展开更多
Objective To evaluate the in vitro anti-diabetic effects of Bryonia dioica roots extracts,in-cluding water-acetone extracts and their ethyl acetate and butanol fractions,and chloroform-methanol extracts.Methods The to...Objective To evaluate the in vitro anti-diabetic effects of Bryonia dioica roots extracts,in-cluding water-acetone extracts and their ethyl acetate and butanol fractions,and chloroform-methanol extracts.Methods The total phenolic,flavonoid,flavonol,and saponin contents in the Bryonia dioica root extracts(chloroform-methanol extracts,water-acetone extracts and their ethyl acetate and butanol fractions)were determined using colorimetric methods with Folin-Ciocalteu,aluminum trichloride,and vanillin reagents,respectively.The in vitro anti-diabetic activity was evaluated by measuring the half-maximal inhibitory concentration(IC_(50))values of these root extracts againstα-amylase andα-glucosidase activities,evaluating their effects onα-amy-lase kinetics,quantifying the inhibition of bovine serum albumin(BSA)glycation using fluo-rometry to assess advanced glycation end products(AGE)production,and determining glu-cose uptake by isolated rat hemidiaphragm.Additionally,molecular docking analysis was conducted to investigate the binding affinity and interaction types between Bryonia dioica lig-ands(cucurbitacin B,bryogénin,vitexin,and isovitexin)and target enzymes,and a phyto-chemical-targets interaction network was constructed.Results Forα-amylase inhibition,ethyl acetate fraction demonstrated the most potent activi-ty(IC_(50)=145.95μg/mL),followed by chloroform-methanol extract(IC_(50)=300.86μg/mL).Water-acetone root extracts and their ethyl acetate and butanol fractions inhibited theα-glucosidase activity with IC50 values ranging from 562.88 to 583.90μg/mL.Both ethyl acetate and butanol fractions strongly inhibited non-enzymatic BSA glycation(IC_(50)=318.26 and 323.12μg/mL,respectively).The incubation of isolated rat hemidiaphragms with the ethyl acetate fraction(5 mg/mL)significantly increased glucose uptake(35.16%;P<0.0001),exceeding the effects of insulin(29.27%),chloroform-methanol extract(24.07%),and catechin(15.27%).Molecular docking revealed that cucurbitacin B exhibited the strongest docking scores againstα-amylase(-16.4 kcal/mol),andα-glucosidase(-14.2 kcal/mol).Compared with other ligands,isovitexin formed the maximum number of hydrogen bonds with theα-amylase active site residues(Asp300,Asp197,and Glu233),α-glucosidase residues(Ser13,Arg44,Met86,Gly10,Asp39,and Tyr131)and other residues(Arg195,Trp59,His299,and Tyr62).Network analysis identified 36 overlapping targets between Bryonia dioica phyto-chemicals and type 2 diabetes mellitus-associated genes,with cucurbitacins and polyphenols interacting withα-amylase,α-glucosidase,and Glut4 translocation pathway targets.Conclusion Bryonia dioica root extracts demonstrated promising in vitro anti-diabetic activi-ty through multiple mechanisms,including the inhibitory effect on digestive enzymes,pro-tein antiglycation potential,and enhancement of glucose uptake,suggesting their potential as a source for anti-diabetic drugs development.展开更多
Background:Pistacia integerrima,a cornerstone of traditional medicine,is renowned for its therapeutic applications against various health conditions,including cancer and hepatitis.This study investigates the pharmacol...Background:Pistacia integerrima,a cornerstone of traditional medicine,is renowned for its therapeutic applications against various health conditions,including cancer and hepatitis.This study investigates the pharmacological potential of bioactive compounds derived from Pistacia integerrima in inhibiting 5-lipoxygenase(5-LOX),a key enzyme implicated in inflammation and cancer progression.The current study aimed to evaluate the lipoxygenase inhibitory activity of bioactive compounds from Pistacia integerrima and assess their potential for therapeutic development in the context of inflammation and cancer treatment.Methods:Three major compounds-spinacetin(1),patuletin(2),and pistagremic acid(3)-were isolated from Pistacia integerrima and analyzed for their lipoxygenase inhibitory activity.Biochemical assays and molecular docking studies were performed to assess their effectiveness in inhibiting 5-LOX.Results:All three compounds demonstrated significant inhibition of lipoxygenase activity.Spinacetin(1)and patuletin(2)exhibited the most potent inhibitory effects,with IC_(50)values of 40.34μM and 45.04μM,respectively.Molecular docking studies revealed that patuletin(2)had the highest binding affinity(−7.717 kcal/mol)against 5-LOX,followed by spinacetin(1)with a binding affinity of−6.074 kcal/mol.In-depth in silico analysis highlighted the drug-likeness of spinacetin(1)and its favorable toxicological profile,suggesting its suitability for therapeutic development.Conclusion:The study demonstrates that compounds from Pistacia integerrima,particularly spinacetin and patuletin,have significant lipoxygenase inhibitory activity,with spinacetin showing promise as a lead candidate for lipoxygenase-targeted therapies.The findings reinforce the therapeutic relevance of Pistacia integerrima and suggest that its bioactive compounds may serve as safer,plant-based alternatives to conventional anti-inflammatory and anticancer treatments.展开更多
The aim of this study was to explore the mechanism of action of sea buckthorn polyphenols in the treatment of hyperlipidemia through network pharmacology and molecular docking.The TCMSP pharmacology database was used ...The aim of this study was to explore the mechanism of action of sea buckthorn polyphenols in the treatment of hyperlipidemia through network pharmacology and molecular docking.The TCMSP pharmacology database was used to screen the polyphenols present in sea buckthorn,and then the SwissTargetPrediction and Uniprot databases were used to obtain the potential targets of sea buckthorn polyphenols,which were supplemented by the literature.In total,7 polyphenols and 154 potential targets were obtained.Through GeneCards,OMIM database,1358 hyperlipidemia-related targets were collected.We found that there were 101 targets at the intersection of components and diseases.Through GO and KEGG enrichment analysis,27 core targets were obtained,which were AKT1,TNF,TP53,IL-6,etc.in order of degree value.174 pathways were obtained from KEGG enrichment analysis,including AGE-RAGE signaling pathway in diabetic complications,fl uid shear stress and atherosclerosis,lipid and atherosclerosis,etc.The molecular docking of the main components to the targets was performed using OpenBabelGUI,AutoDockTools-1.5.6 software.Finally,the results were visualized using Cytoscape 3.9.1 software.The molecular docking results showed that sea buckthorn polyphenols have good binding ability with the key targets.Among them,such as quercetin and kaempferol,have good binding ability with TNF,TP53 and IL-6.For example,TNF binds to quercetin with a binding energy of-5.34 kcal/mol and to kaempferol with a binding energy of-6.22 kcal/mol;TP53 binds to kaempferol with a binding energy of-5.32 kcal/mol;IL-6 binds to quercetin with a binding energy of-5.62 kcal/mol,etc.Therefore,the network pharmacology study showed that the treatment of hyperlipidemia by sea buckthorn polyphenols can be realized by multi-component-multi-target-multi-pathway together,which provides some reference for the later study of sea buckthorn polyphenols in the treatment of hyperlipidemia.展开更多
The advantageous magnetic,optical,and antibacterial properties of magnetic nanoparticles have recently drawn a lot of attention in the field of biomedicine.One of the most famous super paramagnetic materials,nanoferri...The advantageous magnetic,optical,and antibacterial properties of magnetic nanoparticles have recently drawn a lot of attention in the field of biomedicine.One of the most famous super paramagnetic materials,nanoferrite,is made up of two types of spinel structures:inverse and normal.Cobalt ferrite's inverse spinel structure offers several benefits,including excellent magnetostrictivity,good coupling efficiency,and inexpensive cost.This study's objective is to synthesize,characterize,and investigate the characteristics of the electrochemical properties of Co_(x)Fe_(1-x)Fe_(2)O_(4)/Fe_(2)O_(3)(x=0.30 and 0.77)nanoparticles using the chemical co-precipitation method.The physical properties of the produced nanoparticles were investigated using x-ray diffraction(XRD),transmission electron microscopy(TEM),and a vibrating sample magnetometer(VSM).The band gap properties of magneto-nano powders,including the direct and indirect band gap energies,and Urbach energy,are found.Scanning electron microscopy showed the presence of spherical nanoparticles ranging from 20.7 nm-23.7 nm.The analysis of Co_(x)Fe_(1-x)Fe_(2)O_(4)/Fe_(2)O_(3)(x=0.30 and 0.77)nanoparticles,for instance,reveals differences in their surface characteristics that are significant for their potential applications.Parameters like dnorm,de,and di,along with shape index and curvedness,contribute to a comprehensive understanding of the molecular surface,which is crucial for the design of new materials with desired physical and chemical properties.Molecular docking studies have revealed promising interactions between certain crystals and DNA gyrase,mirroring the binding mode of known inhibitors.This suggests potential for these crystals to serve as antimicrobial agents in future research.Such findings are crucial as they contribute to the development of new treatments against antibiotic-resistant bacteria,a growing global health concern.展开更多
Background:Sensitive skin affects a substantial portion of the global population and has significant implications for skin health and well-being.In addition to unpleasant sensory effects,individuals with sensitive ski...Background:Sensitive skin affects a substantial portion of the global population and has significant implications for skin health and well-being.In addition to unpleasant sensory effects,individuals with sensitive skin were likely to be more susceptible to hyperpigmentation.However,the association between sensitive skin and hyperpigmentation,as well as the underlying molecular mechanisms,remain unclear.Objective:This study aims to investigate the correlation and intrinsic mechanisms between sensitive skin and hyperpigmentation through network pharmacology combined with molecular docking.Materials and Methods:The targets associated with sensitive skin and hyperpigmentation were collected from the human gene database,GeneCards.Subsequently,the protein-protein interaction(PPI)network,Kyoto Encyclopedia of Genes and Genomes(KEGG),and Gene Ontology(GO)enrichment analysis were performed to explore the biological connections between sensitive skin and hyperpigmentation.Additionally,the targets of 15 active compounds with reported lightening effects were collected from TCMSP,BATMAN and SymMap databases.Target analysis and molecular docking were performed to identify potential candidates for addressing hyperpigmentation on sensitive skin.The anti-melanogenesis effect of the identified candidate was verified in B16F10 cells.Results:A total of 16971 sensitive skin targets and 11382 hyperpigmentation targets were screened,and 9693 overlapping targets were identified,with a core set comprising 164 targets.The combination of PPI network,KEGG and GO analysis revealed the key role of tyrosinase and immune-mediated inflammation in pigmentation on sensitive skin.Among the 15 active compounds,oxyresveratrol was identified as having a high correlation with the core set targets and predicted strong inhibition of Tyrosine-protein Kinase Kit.The application of oxyresveratrol exhibited a dose-dependent suppression of melanin production in B16F10 cells.Conclusion:This study suggested the crucial roles of immune-mediated inflammation in sensitive skin and hyperpigmentation,as well as highlighted the potential of oxyresveratrol in addressing hyperpigmentation on sensitive skin.These comprehensive findings provide a deeper understanding of the connection mechanism between sensitive skin and hyperpigmentation,offering new insights for the development of targeted treatments and interventions.展开更多
The inflammatory response is a crucial physiological process that can lead to tissue damage and is considered a causative factor for various chronic diseases,such as rheumatoid arthritis.Recent research has focused on...The inflammatory response is a crucial physiological process that can lead to tissue damage and is considered a causative factor for various chronic diseases,such as rheumatoid arthritis.Recent research has focused on exploring valuable nutrients derived from Cannabis sativa L.(hemp)seeds,particularly hemp seed proteins.Therefore,this study aimed to investigate the release of anti-inflammatory peptides from Lactobacillus paraplantarum-fermented hemp seed proteins.To confirm the complete hydrolysis of hemp seed proteins during the fermentation process,sodium dodecyl sulfate-polyacrylamide gel electrophoresis(SDS-PAGE)was employed.Further,the isolation and purification of peptides were achieved through ultrafiltration.The identity of peptides was nextly established using ultra-high performance liquid chromatography coupled with hybrid quadrupole time-of-flight mass spectrometry(UHPLC-QTOF-MS).The results revealed a total of 39 identified peptides in fermented hemp seeds,with 9 peptides selected based on their relative quantity.Notably,AAELIGVP(P1),AAVPYPQ(P2),VFPEVAP(P4),DVIGVPLG(P6),and PVPKVL(P9)demonstrated strong anti-inflammatory abilities in lipopolysaccharide(LPS)-induced RAW264.7 macrophage cells.Molecular docking was used to understand the potential anti-inflammatory mechanism of these 5 peptides,and in silico results indicated that P1,P2,P4,P6,and P9 could bind to the active sites of toll-like receptor 4(TLR-4),nuclear factor-κB(NF-κB),and inhibitor of NF-κB kinase(IKK)with higher binding energies.Overall,these findings indicate that hemp seeds have potential to be a source of bioactive peptides for functional foods with anti-inflammatory properties.展开更多
Myristica is a classic traditional Chinese medicine widely used for leukemia treatment.However,its main active ingredients and underlying mechanisms of action remain poorly understood.In this study,we comprehensively ...Myristica is a classic traditional Chinese medicine widely used for leukemia treatment.However,its main active ingredients and underlying mechanisms of action remain poorly understood.In this study,we comprehensively investigated the mechanisms by which Myristica exerted effects on radiation-induced myeloid leukemia(RIML)using molecular docking and network pharmacology.The active ingredients in Myristica were further identified via TCMSP database,potential Myristica-related targets were extracted from GEO,GeneCards,OMIM,and DisGeNET databases,a protein-protein interaction(PPI)network was constructed to screen key targets(followed by GO and KEGG enrichment analyses),and finally the binding affinity between active compounds and key targets was verified.The screening results identified 9 active substances,including Kudos,isoguaiacin,galbacin,and others.Topological analysis of the PPI network revealed that PARP1,ESR1,MTOR,MDM2,HIF1A,and ALB were key targets.GO enrichment analysis showed that these targets were mainly involved in biological processes such as DNA repair,cell cycle regulation,apoptosis,and oxidative stress response.KEGG pathway enrichment analysis indicated that Myristica might exert anti-leukemia effects by regulating signaling pathways such as PI3K-Akt,mTOR,and HIF-1.展开更多
Objective This study aimed to explore the mechanism of obtaining yang from yin in Yougui pill against aging based on network pharmacology and molecular docking technology.Methods The active components and targets of Y...Objective This study aimed to explore the mechanism of obtaining yang from yin in Yougui pill against aging based on network pharmacology and molecular docking technology.Methods The active components and targets of Yougui Pill were obtained by searching the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP)database and the Bioinformatics Analysis Tool for Molecular mechANism of Traditional Chinese Medicine(BATMEN-TCM)database,and kidney deficiency syndrome-related targets were obtained in the Symptom Mapping(SymMap)Database,a traditional Chinese medicine(TCM)syndrome correlation database.The protein–protein interaction(PPI)network was constructed by using the STRING11.5 database.Then,we used CytoScape3.9.0 software to construct the network of TCM–active components–potential targets,and the core TCM components and core targets of Yougui Pill for the treatment of kidney deficiency were obtained.The function analysis of Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)signaling pathway enrichment analysis were performed in the Database for Annotation,Visualization,and Integrated Discovery(DAVID).Finally,preliminary verification was performed with the help of molecular docking technology.Results A total of 147 active components of 9 drugs of Yougui Pill(Fuzi[Aconiti Lateralis Radix Praeparata],Shudihaung[Rehmanniae Radix Praeparata],Gouqi[Lycii Fructus],Shanyao[Rhizoma Dioscoreae],Shanzhuyu[Corni Fructus],Tusizi[Cuscutae Semen],Danggui[Angelicae Sinensis Radix],Duzhong[Eucommiae Cortex],Lujiaojiao[Cervi Cornus Colla])were obtained,corresponding to 233 targets.A total of 2,235targets related to kidney deficiency syndrome and 43 potential therapeutic targets were obtained after the intersection.The core TCM components mainly included quercetin,kaempferol,diosgenin,β-carotene,etc.The core targets involved Trp53(Tp53),Akt1,Pparg,Nr3c1,App,Casp8,Mapk1,Cav1,and Ctnnb1.A total of 27biological processes,10 cellular components,and 11 molecular functions were obtained by gene function enrichment analysis,mainly related to the regulation of gene expression,cell apoptosis and proliferation,and the response to estrogen.A total of 51 KEGG signaling pathways,mainly involving a variety of cancer pathways,apoptosis pathways,longevity regulation pathways,etc.Conclusion Yougui Pill can play a role in preventing and treating kidney deficiency syndrome through multiple targets and pathways.展开更多
In order to reveal the multi-target pharmacological mechanism of Zedoary turmeric oil combined with docetaxel in the treatment of breast cancer,we used network pharmacology and molecular docking.The targets of docetax...In order to reveal the multi-target pharmacological mechanism of Zedoary turmeric oil combined with docetaxel in the treatment of breast cancer,we used network pharmacology and molecular docking.The targets of docetaxel were retrieved from the Swiss Target Prediction database.The active components of Curcuma Zedoary turmeric were screened using the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP),with criteria set as oral bioavailability OB≥30%and drug-likeness DL≥0.1.Potential targets of these components were subsequently predicted.Breast cancer-related targets were retrieved from the OMIM and GeneCards databases.The Venny tool was used to identify 177 overlapping targets between docetaxel,Zedoary turmeric oil,and breast cancer,followed by protein-protein interaction(PPI)analysis.Gene Ontology(GO)functional enrichment and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analyses were performed using the Metascape database.A drug-breast cancer-KEGG pathway target network was constructed using Cytoscape 3.8.0.Molecular docking was employed to verify the binding ability between drugs and core targets.Results showed that the combined treatment may exert anti-breast cancer effects through key targets such as MAPK1,PIK3CA,and HSP90AA1,primarily implicating the biological process of protein phosphorylation and engaging the PI3K-Akt signaling pathway.This study successfully predicted the key targets and enriched pathways of Zedoary turmeric oil combined with docetaxel for breast cancer treatment,providing new insights for further research and development.展开更多
The purpose of this study was to characterize the chemical components of the extract of Solanum Nigrum Linn.(SNL),by LC-MS/MS,and to identify 33 compounds by positive and negative total ion flow maps.Network pharmacol...The purpose of this study was to characterize the chemical components of the extract of Solanum Nigrum Linn.(SNL),by LC-MS/MS,and to identify 33 compounds by positive and negative total ion flow maps.Network pharmacology and molecular docking methods were used to investigate the mechanism of action of SNL against ulcerative colitis(UC).A total of 282 component target genes and 1850 disease target genes were obtained,and 157 cross-targets and 16 core-targets were obtained after crossover.A total of 20 signaling pathways such as anti-inflammatory and anti-apoptotic were obtained by GO analysis and KEGG analysis,respectively.It is possible that the anti UC eff ect can be achieved by regulating proteins such as AKT1,EGFR,NFKB1,JUN,and HSP90AA1.Molecular docking results show that the anti UC active ingredients are well docked with the target protein molecules This study provides a scientific basis for the development and utilization of SNL.展开更多
Objective To evaluate the antibacterial potential of bioactive compounds from Persicaria hydropiper(L.)(P.hydropiper)against bacterial virulence proteins through molecular docking(MD)and experimental validation.Method...Objective To evaluate the antibacterial potential of bioactive compounds from Persicaria hydropiper(L.)(P.hydropiper)against bacterial virulence proteins through molecular docking(MD)and experimental validation.Methods Six bioactive compounds from P.hydropiper were investigated:catechin(CAT1),hyperin(HYP1),ombuin(OMB1),pinosylvin(PSV1),quercetin 3-sulfate(QSF1),and scutellarein(SCR1).Their binding affinities and potential binding pockets were assessed through MD against four bacterial target proteins with Protein Data Bank identifiers(PDB IDs):topoisomerase IV from Escherichia coli(E.coli)(PDB ID:3FV5),Staphylococcus aureus(S.aureus)gyrase ATPase binding domain(PDB ID:3U2K),CviR from Chromobacterium violaceum(C.violaceum)(PDB ID:3QP1),and glycosyl hydrolase from Pseudomonas aeruginosa(P.aeruginosa)(PDB ID:5BX9).Molecular dynamics simulations(MDS)were performed on the most promising compound-protein complexes for 50 nanoseconds(ns).Drug-likeness was evaluated using Lipinski's Rule of Five(RO5),followed by absorption,distribution,metabolism,excretion,and toxicity(ADMET)analysis using SwissADME and pkCSM web servers.Antibacterial activity was evaluated through disc diffusion assays,testing both individual compounds and combinations with conventional antibiotics[cefotaxime(CTX1,30μg/disc),ceftazidime(CAZ1,30μg/disc),and piperacillin(PIP1,100μg/disc)].Results MD revealed strong binding affinity(ranging from-9.3 to-5.9 kcal/mol)for all compounds,with CAT1 showing exceptional binding to 3QP1(-9.3 kcal/mol)and 5BX9(-8.4 kcal/mol).MDS confirmed the stability of CAT1-protein complexes with binding free energies of-84.71 kJ/mol(5BX9-CAT1)and-95.59 kJ/mol(3QP1-CAT1).Five compounds(CAT1,SCR1,PSV1,OMB1,and QSF1)complied with Lipinski's RO5 and showed favorable ADMET profiles.All compounds were non-carcinogenic,with CAT1 classified in the lowest toxicity class(VI).In antibacterial assays,CAT1 demonstrated significant activity against both gram-positive bacteria[Streptococcus pneumoniae(S.pneumoniae),S.aureus,and Bacillus cereus(B.cereus)][zone diameter of inhibition(ZDI):10-22 mm]and gram-negative bacteria[Acinetobacter baumannii(A.baumannii),E.coli,and P.aeruginosa](ZDI:14-27 mm).Synergistic effects were observed when CAT1 was combined with antibiotics and the growth inhibitory indices(GII)was 0.69-1.00.Conclusion P.hydropiper bioactive compounds,particularly CAT1,show promising antibacterial potential through multiple mechanisms,including direct inhibition of bacterial virulence proteins and synergistic activity with conventional antibiotics.The favorable pharmacological properties and low toxicity profiles support their potential development as therapeutic agents against bacterial infections.展开更多
Background:Atherosclerosis(AS),the primary pathological foundation of cardiovascular diseases,is characterized by intricate processes including inflammation,lipid metabolism disorders,and pyroptosis.While the traditio...Background:Atherosclerosis(AS),the primary pathological foundation of cardiovascular diseases,is characterized by intricate processes including inflammation,lipid metabolism disorders,and pyroptosis.While the traditional Chinese medicine compound Dingxin Recipe(DXR)has demonstrated definitive clinical efficacy in treating AS,its therapeutic mechanisms remain unclear.This study employed an integrated approach combining network pharmacology,molecular docking,and molecular dynamics simulations(MDS)to investigate DXR’s anti-AS mechanisms.Methods:Active ingredients and targets of DXR were identified and screened using databases such as GeneCards,OMIM,and TCMSP.An“ingredient-target-disease”network was constructed to visualize these interactions.Molecular docking was utilized to assess the binding affinity between key ingredients and their respective targets.Additionally,MDS were conducted to analyze the stability of these complexes,providing robust evidence for further clinical applications and in-depth research.Results:Through network pharmacology analysis,we identified 99 active drug components,934 gene targets,and 1463 disease targets associated with DXR.Protein-protein interaction analysis revealed central regulatory nodes.Gene Ontology and Kyoto Encyclopedia of Genes and Genomes enrichment analyses revealed that these components primarily modulate processes such as inflammatory response and transcription factor activation,and are closely linked to the AGERAGE signaling pathway,lipid metabolism,and atherosclerosis pathways.Molecular docking confirmed strong binding potential between the components and their targets,while MDS further validated the stability of these interactions.Conclusion:This study elucidates that the active ingredients in DXR alleviate AS by mitigating inflammatory responses and inhibiting pyroptosis through the suppression of inflammatory factor release.These findings provide a scientific foundation for the clinical application of DXR in AS treatment.展开更多
Regulating lithium(Li)salt decomposition to construct a stable solid electrolyte interphase(SEI)represents a pivotal strategy for mitigating Li dendrite and unlocking the full potential of polymer-based all-solid-stat...Regulating lithium(Li)salt decomposition to construct a stable solid electrolyte interphase(SEI)represents a pivotal strategy for mitigating Li dendrite and unlocking the full potential of polymer-based all-solid-state Li metal batteries.However,this approach necessitates precise manipulation of the coordination chemistry and decomposition kinetics of Li-salt anions,which remains a formidable challenge in the field.Herein,we unveil a molecular docking-guided design framework that correlates the molecular topology of ligands with bis(trifluoromethanesulfonyl)imide(TFSI-)anion coordination chemistry in poly(ethylene oxide)(PEO)-based solid polymer electrolytes.Theoretical calculations and experimental investigations elucidate that short-chain dithiols(e.g.,1,2-ethanedithiol,C2)exhibit optimal spatial complementarity and superior molecular docking efficacy with TFSI-compared to long-chain analogues.Intermolecular hydrogen bonding redistributes electron density toward TFSI-,promoting its decomposition and enhancing LiF content in the SEI,thereby effectively suppressing Li dendrite growth.Consequently,the Li||LiFePO_(4)cells equipped with PEO-LiTFSI-C2 electrolyte achieve a remarkable 99.2%capacity retention after 580 cycles at 1.0 C,surpassing both long-chain dithiol systems and most previously reported electrolytes.This work provides mechanistic insights into the anion-coordination-mediated SEI formation process.Furthermore,the molecular docking is expected to play a significant role in understanding and researching the interfacial chemistry of allsolid-state Li metal batteries.展开更多
文摘Background:Pistacia chinensis Bunge has been traditionally used to manage various conditions,including asthma,pain,inflammation,hepatoprotection,and diabetes.The study was conducted to investigate the antioxidant and anti-lipoxygenase(LOX)properties of the isolated compound 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one from Pistacia chinensis.Methods:LOX assay and antioxidant activity using 2,2-diphenyl-1-picrylhydrazyl(DPPH)assay were performed.Molecular docking studies were conducted using a molecular operating environment.Results:The LOX assay revealed significant inhibitory effects at 0.2µM concentration,with an IC50 value of 37.80µM.The antioxidant effect demonstrated dose-dependency across 5 to 100µg/mL concentrations,reaching 93.09%at 100µg/mL,comparable to ascorbic acid’s 95.43%effect.Molecular docking studies highlighted strong interactions with the lipoxygenase enzyme,presenting an excellent docking score of-10.98 kcal/mol.Conclusion:These findings provide valuable insights into Pistacia chinensis’chemical components and biological effects,reinforcing its traditional medicinal applications.
文摘Background:In this present study,we have screened major phytoconstituents of Nilavembu Kudineer against critical COVID-19 target proteins that cause severe pneumonia globally.In addition,a human receptor protein that facilitates viral entry into the host cell was also targeted.Methods:Phytoconstituents derived from Nilavembu Kudineer formulation were docked against 12 major proteins,which help viral entry,viral proliferation,and a human receptor facilitate the viral entry into the host cells.The major metabolites of Nilavembu Kudineer were retrieved based on literature from the PubChem database.The docked complex was subjected to MD simulation studies to verify its binding mode and the stability of the interactions.The binding energy analysis was performed to estimate the binding affinity between the compounds and their respective receptors using MM/GBSA.Results:Docking studies have shown that three major plants in the polyherbal formulation,Andrographis paniculata,Mollugo cerviana,and Zingiber officinale,have 14 potential compounds that have better binding affinity against COVID-19 proteins and their host receptor protein.MD studies and binding energy calculations also confirmed that these compounds possess better stability and strong binding energy with these proteins.Conclusion:In silico analyses suggest that phytoconstituents from Nilavembu Kudineer possess promising multi-target antiviral activity against COVID-19.These findings provide a rationale for further experimental studies to validate their therapeutic potential for the treatment of COVID-19.
文摘Pimpinella anisum,commonly known as anise,is generally used in both folk medicine and the culinary world.In traditional medicine,it is valued for its digestive,respiratory,and antispasmodic properties.This study aims to examine the volatile compounds and antibacterial effect of P.anisum essential oil(PAEO)as well as for the first time its genotoxicity employing both in vitro and computational approaches.Gas chromatography-mass spectrometry(GC-MS)analysis identified anethole as the principal compound,which comprises 92.47%of PAEO.PAEO was tested for its potential antibacterial properties against Bacillus subtilis ATCC 6633,Listeria innocua ATCC 33090,Staphylococcus aureus ATCC 29213,Klebsiella aerogenes ATCC 13048,and a clinical strain of Salmonella enterica serotype Typhi.PAEO displayed noteworthy antibacterial action toward all tested bacteria,especially Staphylococcus aureus,with an inhibition zone of 21.43±0.87 mm,as determined by the disc-diffusion test.Varied between 0.0625%and 2%v/v,while the MBC values ranged from 0.125%to 8%v/v,reflecting the strength of the tested EO.The MBC/MIC ratios indicated the bactericidal nature of PAEO.The results of molecular docking revealed strong binding interactions between key PAEO molecules and microbial target proteins.ADMET(Absorption,Distribution,Metabolism,Excretion,and Toxicity)analysis confirmed favorable pharmacokinetic properties,indicating its potential as a safe therapeutic agent.Additionally,genotoxicity was assessed using the comet assay,which demonstrated minimal genotoxic risk,affirming the oil’s safety.These results highlight the promising antimicrobial properties of PAEO and its possible use as an active agent in the pharmacy,food,and cosmetic sectors.
文摘To elucidate the mechanisms underlying the therapeutic effects of the herbal medicine pair Smilax Glabra and Semen Coicis in treating gout and hyperuricemia,a comprehensive analysis was conducted using network pharmacology and molecular docking methods.Disease-associated targets for gout and hyperuricemia were identified from the GeneCards,OMIM,Disgenet,and TTD databases,while the key active components and their corresponding targets for Smilax Glabra and Semen Coicis were obtained from the TCSMP database.The intersection of these targets enabled the construction of a protein-protein interaction(PPI)network,which was subsequently visualized and analyzed.Core targets were further subjected to Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analyses to elucidate the biological processes and pathways involved.Molecular docking was then employed to validate the reliability of the interactions between the active components and the identified targets.The analysis revealed that Smilax Glabra and Semen Coicis contained 15 bioactive components that interacted with 393 potential targets,while gout and hyperuricemia were associated with 660 targets in total.The primary active compounds implicated in treating these conditions included diosgenin,quercetin,and naringenin,which were found to interact with crucial hub targets such as BCL2,CASP3,and MAPK3.These interactions suggested that the herbal medicine pair modulated several biological processes,including gland development and the regulation of body fluid levels,through pathways involving membrane rafts,membrane microdomains,and nuclear receptor activities.Enrichment analyses highlighted their involvement in multiple signaling pathways,such as EGFR tyrosine kinase inhibitor resistance,phospholipase D signaling,and platelet activation.Molecular docking confirmed the strong binding affinities between the hub genes and the major active components,supporting their potential role in therapeutic efficacy.This study demonstrated that Smilax Glabra and Semen Coicis might offer a promising therapeutic strategy for gout and hyperuricemia by targeting multiple molecular components,biological functions,and pathways.The findings underscored the unique potential of traditional Chinese medicine(TCM)in managing complex diseases by leveraging synergistic effects across diverse biological mechanisms.
基金supported by the National Natural Science Foundation of China(No.62273117)Pre-research Task(No.SKLRS202418B)of State Key Laboratory of Robotics and Systems(HIT).
文摘Bio-inspired magnetic helical microrobots have great potential for biomedical and micromanipulation applications. Precise interaction with objects in liquid environments is an important prerequisite and challenge for helical microrobots to perform various tasks. In this study, an automatic control method is proposed to realize the axial docking of helical microrobots with arbitrarily placed cylindrical objects in liquid environments. The docking process is divided into ascent, approach, alignment, and insertion stages. First, a 3D docking path is planned according to the positions and orientations of the microrobot and the target object. Second, a steering-based 3D path-following controller guides the helical microrobot to rise away from the container bottom and approach the target along the path. Third, based on path design with gravity compensation and steering output limits, alignment of position and orientation can be accomplished simultaneously. Finally, the helical microrobot completes the docking under the rotating magnetic field along the target orientation. Experiments verified the automatic docking of the helical microrobot with static targets, including connecting with micro-shafts and inserting into micro-tubes. The object grasping of a reconfigurable helical microrobot aided by 3D automatic docking was also demonstrated. This method enables precise docking of helical microrobots with objects, which might be used for capture and sampling, in vivo navigation control, and functional assembly of microrobots.
基金Supported by Guizhou Provincial Basic Research Program(Natural Science),No.ZK[2023]-554and the National Natural Science Foundation of China,No.32360144.
文摘BACKGROUND Camellia luteoflora is a unique variety of Camellia in China which is only distributes in Chishui City,Guizhou Province and Luzhou City,Sichuan Province.Its dried leaves are used by local residents as tea to drink with light yellow and special aroma for health care.It has high potential economic medicinal value.Colon adenocarcinoma(COAD)is the third most frequent malignancy and its incidence and mortality is increasing.However,the current common treatments for COAD bring great side effects.In recent years,natural products and their various de-rivatives have shown significant potential to supplement conventional therapies and to reduce associated toxicity while improving efficacy.In order to overcome the limitations of traditional treatment methods,the global demand and development of natural anti-COAD drugs were increasingly hindered.AIM To investigate the potential targets and mechanisms of Camellia luteoflora anti-COAD.METHODS Nuclear magnetic resonance and mass spectrometry was used to identified the compounds of Camellia luteoflora.Network pharmacology analysis and survival analysis was used in this study to investigate the anti-COAD effect and mechanism of Camellia luteoflora.RESULTS Firstly,a total of 13 compounds were identified.Secondly,10 active ingredients for 204 potential targets were screened and protein-protein interaction analysis showed that TP53,STAT3,ESR1,MAPK8,AKR1C3,RELA,CYP19A1,CYP1A1,JUN and CYP17A1 were hub targets.GO and KEGG enrichment analyses revealed that Camellia luteoflora exerted anti-COAD effect through multiple functions and pathways.Then,the analysis of survival and stage indicated that TP53 was highly expressed in COAD and the overall survival of high-TP53 and high-CYP19A1 COAD patients was significantly shorter than the low group and there was significant difference in MAPK and RELA expression between different stages.Finally,the molecular docking results demonstrated the binding affinities and sites between active ingredients and TP53,STAT3,ESR1.CONCLUSION Our study systematically demonstrated the potential anti-COAD mechanism of Camellia luteoflora and provided a theoretical basis for its further application in the COAD treatment.
基金2025 Open Experimental Special Fund of Beijing Institute of Technology, “Applications and Practices of R Language in Bioinformatics”。
文摘To investigate the targets and mechanism of Hedysarum Multijugum Maxim(HMM)in treatment of bladder cancer(BC).Based on Traditional Chinese Medicine Systems Pharmacology(TCMSP)and gene databases,active substances and potential targets of HMM were screened,and the HMM-active substances-targets-BC(HATB)regulatory network and PPI network were constructed.Hub targets were screened by Cytoscape.The main active substances and Hub targets were molecularly docked with AutoDock and visualized by PyMOL.12 Hub targets were screened.Molecular docking showed that active substances mainly acted on MAPK14,MAPK1 and CCND1.The bindings of calycosin to MAPK14,formononetin to MAPK14,and calycosin to CCND1 were stable.
文摘Objective To evaluate the in vitro anti-diabetic effects of Bryonia dioica roots extracts,in-cluding water-acetone extracts and their ethyl acetate and butanol fractions,and chloroform-methanol extracts.Methods The total phenolic,flavonoid,flavonol,and saponin contents in the Bryonia dioica root extracts(chloroform-methanol extracts,water-acetone extracts and their ethyl acetate and butanol fractions)were determined using colorimetric methods with Folin-Ciocalteu,aluminum trichloride,and vanillin reagents,respectively.The in vitro anti-diabetic activity was evaluated by measuring the half-maximal inhibitory concentration(IC_(50))values of these root extracts againstα-amylase andα-glucosidase activities,evaluating their effects onα-amy-lase kinetics,quantifying the inhibition of bovine serum albumin(BSA)glycation using fluo-rometry to assess advanced glycation end products(AGE)production,and determining glu-cose uptake by isolated rat hemidiaphragm.Additionally,molecular docking analysis was conducted to investigate the binding affinity and interaction types between Bryonia dioica lig-ands(cucurbitacin B,bryogénin,vitexin,and isovitexin)and target enzymes,and a phyto-chemical-targets interaction network was constructed.Results Forα-amylase inhibition,ethyl acetate fraction demonstrated the most potent activi-ty(IC_(50)=145.95μg/mL),followed by chloroform-methanol extract(IC_(50)=300.86μg/mL).Water-acetone root extracts and their ethyl acetate and butanol fractions inhibited theα-glucosidase activity with IC50 values ranging from 562.88 to 583.90μg/mL.Both ethyl acetate and butanol fractions strongly inhibited non-enzymatic BSA glycation(IC_(50)=318.26 and 323.12μg/mL,respectively).The incubation of isolated rat hemidiaphragms with the ethyl acetate fraction(5 mg/mL)significantly increased glucose uptake(35.16%;P<0.0001),exceeding the effects of insulin(29.27%),chloroform-methanol extract(24.07%),and catechin(15.27%).Molecular docking revealed that cucurbitacin B exhibited the strongest docking scores againstα-amylase(-16.4 kcal/mol),andα-glucosidase(-14.2 kcal/mol).Compared with other ligands,isovitexin formed the maximum number of hydrogen bonds with theα-amylase active site residues(Asp300,Asp197,and Glu233),α-glucosidase residues(Ser13,Arg44,Met86,Gly10,Asp39,and Tyr131)and other residues(Arg195,Trp59,His299,and Tyr62).Network analysis identified 36 overlapping targets between Bryonia dioica phyto-chemicals and type 2 diabetes mellitus-associated genes,with cucurbitacins and polyphenols interacting withα-amylase,α-glucosidase,and Glut4 translocation pathway targets.Conclusion Bryonia dioica root extracts demonstrated promising in vitro anti-diabetic activi-ty through multiple mechanisms,including the inhibitory effect on digestive enzymes,pro-tein antiglycation potential,and enhancement of glucose uptake,suggesting their potential as a source for anti-diabetic drugs development.
文摘Background:Pistacia integerrima,a cornerstone of traditional medicine,is renowned for its therapeutic applications against various health conditions,including cancer and hepatitis.This study investigates the pharmacological potential of bioactive compounds derived from Pistacia integerrima in inhibiting 5-lipoxygenase(5-LOX),a key enzyme implicated in inflammation and cancer progression.The current study aimed to evaluate the lipoxygenase inhibitory activity of bioactive compounds from Pistacia integerrima and assess their potential for therapeutic development in the context of inflammation and cancer treatment.Methods:Three major compounds-spinacetin(1),patuletin(2),and pistagremic acid(3)-were isolated from Pistacia integerrima and analyzed for their lipoxygenase inhibitory activity.Biochemical assays and molecular docking studies were performed to assess their effectiveness in inhibiting 5-LOX.Results:All three compounds demonstrated significant inhibition of lipoxygenase activity.Spinacetin(1)and patuletin(2)exhibited the most potent inhibitory effects,with IC_(50)values of 40.34μM and 45.04μM,respectively.Molecular docking studies revealed that patuletin(2)had the highest binding affinity(−7.717 kcal/mol)against 5-LOX,followed by spinacetin(1)with a binding affinity of−6.074 kcal/mol.In-depth in silico analysis highlighted the drug-likeness of spinacetin(1)and its favorable toxicological profile,suggesting its suitability for therapeutic development.Conclusion:The study demonstrates that compounds from Pistacia integerrima,particularly spinacetin and patuletin,have significant lipoxygenase inhibitory activity,with spinacetin showing promise as a lead candidate for lipoxygenase-targeted therapies.The findings reinforce the therapeutic relevance of Pistacia integerrima and suggest that its bioactive compounds may serve as safer,plant-based alternatives to conventional anti-inflammatory and anticancer treatments.
基金supported by 2024 Liaoning Province Graduate Education Teaching Reform Research Project(LNYJG2024251).
文摘The aim of this study was to explore the mechanism of action of sea buckthorn polyphenols in the treatment of hyperlipidemia through network pharmacology and molecular docking.The TCMSP pharmacology database was used to screen the polyphenols present in sea buckthorn,and then the SwissTargetPrediction and Uniprot databases were used to obtain the potential targets of sea buckthorn polyphenols,which were supplemented by the literature.In total,7 polyphenols and 154 potential targets were obtained.Through GeneCards,OMIM database,1358 hyperlipidemia-related targets were collected.We found that there were 101 targets at the intersection of components and diseases.Through GO and KEGG enrichment analysis,27 core targets were obtained,which were AKT1,TNF,TP53,IL-6,etc.in order of degree value.174 pathways were obtained from KEGG enrichment analysis,including AGE-RAGE signaling pathway in diabetic complications,fl uid shear stress and atherosclerosis,lipid and atherosclerosis,etc.The molecular docking of the main components to the targets was performed using OpenBabelGUI,AutoDockTools-1.5.6 software.Finally,the results were visualized using Cytoscape 3.9.1 software.The molecular docking results showed that sea buckthorn polyphenols have good binding ability with the key targets.Among them,such as quercetin and kaempferol,have good binding ability with TNF,TP53 and IL-6.For example,TNF binds to quercetin with a binding energy of-5.34 kcal/mol and to kaempferol with a binding energy of-6.22 kcal/mol;TP53 binds to kaempferol with a binding energy of-5.32 kcal/mol;IL-6 binds to quercetin with a binding energy of-5.62 kcal/mol,etc.Therefore,the network pharmacology study showed that the treatment of hyperlipidemia by sea buckthorn polyphenols can be realized by multi-component-multi-target-multi-pathway together,which provides some reference for the later study of sea buckthorn polyphenols in the treatment of hyperlipidemia.
文摘The advantageous magnetic,optical,and antibacterial properties of magnetic nanoparticles have recently drawn a lot of attention in the field of biomedicine.One of the most famous super paramagnetic materials,nanoferrite,is made up of two types of spinel structures:inverse and normal.Cobalt ferrite's inverse spinel structure offers several benefits,including excellent magnetostrictivity,good coupling efficiency,and inexpensive cost.This study's objective is to synthesize,characterize,and investigate the characteristics of the electrochemical properties of Co_(x)Fe_(1-x)Fe_(2)O_(4)/Fe_(2)O_(3)(x=0.30 and 0.77)nanoparticles using the chemical co-precipitation method.The physical properties of the produced nanoparticles were investigated using x-ray diffraction(XRD),transmission electron microscopy(TEM),and a vibrating sample magnetometer(VSM).The band gap properties of magneto-nano powders,including the direct and indirect band gap energies,and Urbach energy,are found.Scanning electron microscopy showed the presence of spherical nanoparticles ranging from 20.7 nm-23.7 nm.The analysis of Co_(x)Fe_(1-x)Fe_(2)O_(4)/Fe_(2)O_(3)(x=0.30 and 0.77)nanoparticles,for instance,reveals differences in their surface characteristics that are significant for their potential applications.Parameters like dnorm,de,and di,along with shape index and curvedness,contribute to a comprehensive understanding of the molecular surface,which is crucial for the design of new materials with desired physical and chemical properties.Molecular docking studies have revealed promising interactions between certain crystals and DNA gyrase,mirroring the binding mode of known inhibitors.This suggests potential for these crystals to serve as antimicrobial agents in future research.Such findings are crucial as they contribute to the development of new treatments against antibiotic-resistant bacteria,a growing global health concern.
文摘Background:Sensitive skin affects a substantial portion of the global population and has significant implications for skin health and well-being.In addition to unpleasant sensory effects,individuals with sensitive skin were likely to be more susceptible to hyperpigmentation.However,the association between sensitive skin and hyperpigmentation,as well as the underlying molecular mechanisms,remain unclear.Objective:This study aims to investigate the correlation and intrinsic mechanisms between sensitive skin and hyperpigmentation through network pharmacology combined with molecular docking.Materials and Methods:The targets associated with sensitive skin and hyperpigmentation were collected from the human gene database,GeneCards.Subsequently,the protein-protein interaction(PPI)network,Kyoto Encyclopedia of Genes and Genomes(KEGG),and Gene Ontology(GO)enrichment analysis were performed to explore the biological connections between sensitive skin and hyperpigmentation.Additionally,the targets of 15 active compounds with reported lightening effects were collected from TCMSP,BATMAN and SymMap databases.Target analysis and molecular docking were performed to identify potential candidates for addressing hyperpigmentation on sensitive skin.The anti-melanogenesis effect of the identified candidate was verified in B16F10 cells.Results:A total of 16971 sensitive skin targets and 11382 hyperpigmentation targets were screened,and 9693 overlapping targets were identified,with a core set comprising 164 targets.The combination of PPI network,KEGG and GO analysis revealed the key role of tyrosinase and immune-mediated inflammation in pigmentation on sensitive skin.Among the 15 active compounds,oxyresveratrol was identified as having a high correlation with the core set targets and predicted strong inhibition of Tyrosine-protein Kinase Kit.The application of oxyresveratrol exhibited a dose-dependent suppression of melanin production in B16F10 cells.Conclusion:This study suggested the crucial roles of immune-mediated inflammation in sensitive skin and hyperpigmentation,as well as highlighted the potential of oxyresveratrol in addressing hyperpigmentation on sensitive skin.These comprehensive findings provide a deeper understanding of the connection mechanism between sensitive skin and hyperpigmentation,offering new insights for the development of targeted treatments and interventions.
基金the 4^(th) Brain Korea(BK)21 Plus Project(4299990913942)financed by the Korean Government,Republic of Korea.
文摘The inflammatory response is a crucial physiological process that can lead to tissue damage and is considered a causative factor for various chronic diseases,such as rheumatoid arthritis.Recent research has focused on exploring valuable nutrients derived from Cannabis sativa L.(hemp)seeds,particularly hemp seed proteins.Therefore,this study aimed to investigate the release of anti-inflammatory peptides from Lactobacillus paraplantarum-fermented hemp seed proteins.To confirm the complete hydrolysis of hemp seed proteins during the fermentation process,sodium dodecyl sulfate-polyacrylamide gel electrophoresis(SDS-PAGE)was employed.Further,the isolation and purification of peptides were achieved through ultrafiltration.The identity of peptides was nextly established using ultra-high performance liquid chromatography coupled with hybrid quadrupole time-of-flight mass spectrometry(UHPLC-QTOF-MS).The results revealed a total of 39 identified peptides in fermented hemp seeds,with 9 peptides selected based on their relative quantity.Notably,AAELIGVP(P1),AAVPYPQ(P2),VFPEVAP(P4),DVIGVPLG(P6),and PVPKVL(P9)demonstrated strong anti-inflammatory abilities in lipopolysaccharide(LPS)-induced RAW264.7 macrophage cells.Molecular docking was used to understand the potential anti-inflammatory mechanism of these 5 peptides,and in silico results indicated that P1,P2,P4,P6,and P9 could bind to the active sites of toll-like receptor 4(TLR-4),nuclear factor-κB(NF-κB),and inhibitor of NF-κB kinase(IKK)with higher binding energies.Overall,these findings indicate that hemp seeds have potential to be a source of bioactive peptides for functional foods with anti-inflammatory properties.
基金National Natural Science Foundation of China (82104246)Postdoctoral Fellowship Program of CPSF (GZB20230996)+2 种基金Natural Science Basic Research Program of Shaanxi (2025JC-YBMS-917)Research Foundation of Air Force Medical University (2024JC054)Xijing Innovation Research Institute Joint Fund Project (LHJJ2023-YX16)。
文摘Myristica is a classic traditional Chinese medicine widely used for leukemia treatment.However,its main active ingredients and underlying mechanisms of action remain poorly understood.In this study,we comprehensively investigated the mechanisms by which Myristica exerted effects on radiation-induced myeloid leukemia(RIML)using molecular docking and network pharmacology.The active ingredients in Myristica were further identified via TCMSP database,potential Myristica-related targets were extracted from GEO,GeneCards,OMIM,and DisGeNET databases,a protein-protein interaction(PPI)network was constructed to screen key targets(followed by GO and KEGG enrichment analyses),and finally the binding affinity between active compounds and key targets was verified.The screening results identified 9 active substances,including Kudos,isoguaiacin,galbacin,and others.Topological analysis of the PPI network revealed that PARP1,ESR1,MTOR,MDM2,HIF1A,and ALB were key targets.GO enrichment analysis showed that these targets were mainly involved in biological processes such as DNA repair,cell cycle regulation,apoptosis,and oxidative stress response.KEGG pathway enrichment analysis indicated that Myristica might exert anti-leukemia effects by regulating signaling pathways such as PI3K-Akt,mTOR,and HIF-1.
基金Jiangxi University of Traditional Chinese Medicine Schoollevel Postgraduate Innovation Special Funds for Funding Projects(School Word[2023]No.33)Jiangxi Province Traditional Chinese Medicine Young and Middle-aged Backbone Talent Training Program(Third Batch)Project(Gan Traditional Chinese Medicine Science and Education[2021]No.4)。
文摘Objective This study aimed to explore the mechanism of obtaining yang from yin in Yougui pill against aging based on network pharmacology and molecular docking technology.Methods The active components and targets of Yougui Pill were obtained by searching the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP)database and the Bioinformatics Analysis Tool for Molecular mechANism of Traditional Chinese Medicine(BATMEN-TCM)database,and kidney deficiency syndrome-related targets were obtained in the Symptom Mapping(SymMap)Database,a traditional Chinese medicine(TCM)syndrome correlation database.The protein–protein interaction(PPI)network was constructed by using the STRING11.5 database.Then,we used CytoScape3.9.0 software to construct the network of TCM–active components–potential targets,and the core TCM components and core targets of Yougui Pill for the treatment of kidney deficiency were obtained.The function analysis of Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)signaling pathway enrichment analysis were performed in the Database for Annotation,Visualization,and Integrated Discovery(DAVID).Finally,preliminary verification was performed with the help of molecular docking technology.Results A total of 147 active components of 9 drugs of Yougui Pill(Fuzi[Aconiti Lateralis Radix Praeparata],Shudihaung[Rehmanniae Radix Praeparata],Gouqi[Lycii Fructus],Shanyao[Rhizoma Dioscoreae],Shanzhuyu[Corni Fructus],Tusizi[Cuscutae Semen],Danggui[Angelicae Sinensis Radix],Duzhong[Eucommiae Cortex],Lujiaojiao[Cervi Cornus Colla])were obtained,corresponding to 233 targets.A total of 2,235targets related to kidney deficiency syndrome and 43 potential therapeutic targets were obtained after the intersection.The core TCM components mainly included quercetin,kaempferol,diosgenin,β-carotene,etc.The core targets involved Trp53(Tp53),Akt1,Pparg,Nr3c1,App,Casp8,Mapk1,Cav1,and Ctnnb1.A total of 27biological processes,10 cellular components,and 11 molecular functions were obtained by gene function enrichment analysis,mainly related to the regulation of gene expression,cell apoptosis and proliferation,and the response to estrogen.A total of 51 KEGG signaling pathways,mainly involving a variety of cancer pathways,apoptosis pathways,longevity regulation pathways,etc.Conclusion Yougui Pill can play a role in preventing and treating kidney deficiency syndrome through multiple targets and pathways.
基金supported by Key Cultivation Project of Qiqihar Academy of Medical Sciences(No.2022-ZDPY-003).
文摘In order to reveal the multi-target pharmacological mechanism of Zedoary turmeric oil combined with docetaxel in the treatment of breast cancer,we used network pharmacology and molecular docking.The targets of docetaxel were retrieved from the Swiss Target Prediction database.The active components of Curcuma Zedoary turmeric were screened using the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP),with criteria set as oral bioavailability OB≥30%and drug-likeness DL≥0.1.Potential targets of these components were subsequently predicted.Breast cancer-related targets were retrieved from the OMIM and GeneCards databases.The Venny tool was used to identify 177 overlapping targets between docetaxel,Zedoary turmeric oil,and breast cancer,followed by protein-protein interaction(PPI)analysis.Gene Ontology(GO)functional enrichment and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analyses were performed using the Metascape database.A drug-breast cancer-KEGG pathway target network was constructed using Cytoscape 3.8.0.Molecular docking was employed to verify the binding ability between drugs and core targets.Results showed that the combined treatment may exert anti-breast cancer effects through key targets such as MAPK1,PIK3CA,and HSP90AA1,primarily implicating the biological process of protein phosphorylation and engaging the PI3K-Akt signaling pathway.This study successfully predicted the key targets and enriched pathways of Zedoary turmeric oil combined with docetaxel for breast cancer treatment,providing new insights for further research and development.
文摘The purpose of this study was to characterize the chemical components of the extract of Solanum Nigrum Linn.(SNL),by LC-MS/MS,and to identify 33 compounds by positive and negative total ion flow maps.Network pharmacology and molecular docking methods were used to investigate the mechanism of action of SNL against ulcerative colitis(UC).A total of 282 component target genes and 1850 disease target genes were obtained,and 157 cross-targets and 16 core-targets were obtained after crossover.A total of 20 signaling pathways such as anti-inflammatory and anti-apoptotic were obtained by GO analysis and KEGG analysis,respectively.It is possible that the anti UC eff ect can be achieved by regulating proteins such as AKT1,EGFR,NFKB1,JUN,and HSP90AA1.Molecular docking results show that the anti UC active ingredients are well docked with the target protein molecules This study provides a scientific basis for the development and utilization of SNL.
基金Research Grants of Senior Research Fellowship in favor of first author(Gloak Majumdar)from Council of Scientific and Industrial Research(CSIR,New Delhi,Government of India)(CSIR-SRF)with Award No.09/1151/(0008)2020-EMR-I.
文摘Objective To evaluate the antibacterial potential of bioactive compounds from Persicaria hydropiper(L.)(P.hydropiper)against bacterial virulence proteins through molecular docking(MD)and experimental validation.Methods Six bioactive compounds from P.hydropiper were investigated:catechin(CAT1),hyperin(HYP1),ombuin(OMB1),pinosylvin(PSV1),quercetin 3-sulfate(QSF1),and scutellarein(SCR1).Their binding affinities and potential binding pockets were assessed through MD against four bacterial target proteins with Protein Data Bank identifiers(PDB IDs):topoisomerase IV from Escherichia coli(E.coli)(PDB ID:3FV5),Staphylococcus aureus(S.aureus)gyrase ATPase binding domain(PDB ID:3U2K),CviR from Chromobacterium violaceum(C.violaceum)(PDB ID:3QP1),and glycosyl hydrolase from Pseudomonas aeruginosa(P.aeruginosa)(PDB ID:5BX9).Molecular dynamics simulations(MDS)were performed on the most promising compound-protein complexes for 50 nanoseconds(ns).Drug-likeness was evaluated using Lipinski's Rule of Five(RO5),followed by absorption,distribution,metabolism,excretion,and toxicity(ADMET)analysis using SwissADME and pkCSM web servers.Antibacterial activity was evaluated through disc diffusion assays,testing both individual compounds and combinations with conventional antibiotics[cefotaxime(CTX1,30μg/disc),ceftazidime(CAZ1,30μg/disc),and piperacillin(PIP1,100μg/disc)].Results MD revealed strong binding affinity(ranging from-9.3 to-5.9 kcal/mol)for all compounds,with CAT1 showing exceptional binding to 3QP1(-9.3 kcal/mol)and 5BX9(-8.4 kcal/mol).MDS confirmed the stability of CAT1-protein complexes with binding free energies of-84.71 kJ/mol(5BX9-CAT1)and-95.59 kJ/mol(3QP1-CAT1).Five compounds(CAT1,SCR1,PSV1,OMB1,and QSF1)complied with Lipinski's RO5 and showed favorable ADMET profiles.All compounds were non-carcinogenic,with CAT1 classified in the lowest toxicity class(VI).In antibacterial assays,CAT1 demonstrated significant activity against both gram-positive bacteria[Streptococcus pneumoniae(S.pneumoniae),S.aureus,and Bacillus cereus(B.cereus)][zone diameter of inhibition(ZDI):10-22 mm]and gram-negative bacteria[Acinetobacter baumannii(A.baumannii),E.coli,and P.aeruginosa](ZDI:14-27 mm).Synergistic effects were observed when CAT1 was combined with antibiotics and the growth inhibitory indices(GII)was 0.69-1.00.Conclusion P.hydropiper bioactive compounds,particularly CAT1,show promising antibacterial potential through multiple mechanisms,including direct inhibition of bacterial virulence proteins and synergistic activity with conventional antibiotics.The favorable pharmacological properties and low toxicity profiles support their potential development as therapeutic agents against bacterial infections.
基金supported by the National Natural Science Foundation of China(82374367)Jiangxi Provincial Natural Science Foundation(20242BAB26163,20232BAB206144)+4 种基金Jiangxi Province Key Laboratory of Traditional Chinese Medicine for Cardiovascular Diseases(20242BCC32096)NATCM’s Project of High-level Construction of Key TCM Disciplines(zyyzdxk-2023113)Project of Key Discipline Construction Fund of Jiangxi University of Chinese Medicine(2023jzzdxk032)Science and Technology Innovation Team Development Program of Jiangxi University of Chinese Medicine(CXTD22011)National Traditional Chinese Medicine Inheritance and Innovation Center Construction Project.
文摘Background:Atherosclerosis(AS),the primary pathological foundation of cardiovascular diseases,is characterized by intricate processes including inflammation,lipid metabolism disorders,and pyroptosis.While the traditional Chinese medicine compound Dingxin Recipe(DXR)has demonstrated definitive clinical efficacy in treating AS,its therapeutic mechanisms remain unclear.This study employed an integrated approach combining network pharmacology,molecular docking,and molecular dynamics simulations(MDS)to investigate DXR’s anti-AS mechanisms.Methods:Active ingredients and targets of DXR were identified and screened using databases such as GeneCards,OMIM,and TCMSP.An“ingredient-target-disease”network was constructed to visualize these interactions.Molecular docking was utilized to assess the binding affinity between key ingredients and their respective targets.Additionally,MDS were conducted to analyze the stability of these complexes,providing robust evidence for further clinical applications and in-depth research.Results:Through network pharmacology analysis,we identified 99 active drug components,934 gene targets,and 1463 disease targets associated with DXR.Protein-protein interaction analysis revealed central regulatory nodes.Gene Ontology and Kyoto Encyclopedia of Genes and Genomes enrichment analyses revealed that these components primarily modulate processes such as inflammatory response and transcription factor activation,and are closely linked to the AGERAGE signaling pathway,lipid metabolism,and atherosclerosis pathways.Molecular docking confirmed strong binding potential between the components and their targets,while MDS further validated the stability of these interactions.Conclusion:This study elucidates that the active ingredients in DXR alleviate AS by mitigating inflammatory responses and inhibiting pyroptosis through the suppression of inflammatory factor release.These findings provide a scientific foundation for the clinical application of DXR in AS treatment.
基金financial support from the National Natural Science Foundation of China(grants 52225208,52171225,U21A20174,52222317)the Energy Revolution S&T Program of Yulin Innovation Institute of Clean Energy(grant E411010316)+1 种基金the “Pioneer”and “Leading Goose”R&D Program of Zhejiang(grants 2025C01157,2025C01182)the Natural Science Foundation of Zhejiang province(grants LZ24E020006,LQN25B030005)。
文摘Regulating lithium(Li)salt decomposition to construct a stable solid electrolyte interphase(SEI)represents a pivotal strategy for mitigating Li dendrite and unlocking the full potential of polymer-based all-solid-state Li metal batteries.However,this approach necessitates precise manipulation of the coordination chemistry and decomposition kinetics of Li-salt anions,which remains a formidable challenge in the field.Herein,we unveil a molecular docking-guided design framework that correlates the molecular topology of ligands with bis(trifluoromethanesulfonyl)imide(TFSI-)anion coordination chemistry in poly(ethylene oxide)(PEO)-based solid polymer electrolytes.Theoretical calculations and experimental investigations elucidate that short-chain dithiols(e.g.,1,2-ethanedithiol,C2)exhibit optimal spatial complementarity and superior molecular docking efficacy with TFSI-compared to long-chain analogues.Intermolecular hydrogen bonding redistributes electron density toward TFSI-,promoting its decomposition and enhancing LiF content in the SEI,thereby effectively suppressing Li dendrite growth.Consequently,the Li||LiFePO_(4)cells equipped with PEO-LiTFSI-C2 electrolyte achieve a remarkable 99.2%capacity retention after 580 cycles at 1.0 C,surpassing both long-chain dithiol systems and most previously reported electrolytes.This work provides mechanistic insights into the anion-coordination-mediated SEI formation process.Furthermore,the molecular docking is expected to play a significant role in understanding and researching the interfacial chemistry of allsolid-state Li metal batteries.
