BACKGROUND:Breast hyperplasia is a common benign breast disease mainly caused by endocrine disorders,manifested as abnormal hyperplasia of breast tissue.In recent years,traditional Chinese medicine compounds and probi...BACKGROUND:Breast hyperplasia is a common benign breast disease mainly caused by endocrine disorders,manifested as abnormal hyperplasia of breast tissue.In recent years,traditional Chinese medicine compounds and probiotics have shown good potential in regulating the endocrine system and improving the intestinal microecology,providing new ideas for the treatment of breast hyperplasia.OBJECTIVE:To explore the effects and mechanisms of traditional Chinese medicine compounds and fermented probiotic compounds on breast hyperplasia in mice,providing new theoretical and experimental bases for the clinical treatment and prevention of breast hyperplasia.METHODS:(1)Network pharmacology tools were used to predict the anti-breast-hyperplasia activity of Herba Gueldenstaedtiae(Euphorbia humifusa),as well as its potential targets and signaling pathways.The databases included:TCMSP,OMIM,GeneCards database,UniProt website,Venny2.1.0 website,Metascape,HERB website,and STRING database,all of which are open-access databases.Network pharmacology can predict and screen key information such as the targets corresponding to the active ingredients of traditional Chinese medicine,disease targets,and action pathways through network analysis and computer-system analysis.Therefore,it has been increasingly widely used in the research of traditional Chinese medicine.(2)A breast hyperplasia model was induced in mice by injecting estrogen and progesterone.Mice in the normal blank group were injected intraperitoneally with normal saline every day.Mice in the model group and drugadministration groups were injected intraperitoneally with estradiol benzoate injection at a concentration of 0.5 mg/kg every day for 25 days.From the 26th day,the injection of estradiol benzoate injection was stopped.Mice in the normal blank group were injected intramuscularly with normal saline every day,and mice in the model group and drug-administration groups were injected intramuscularly with progesterone injection at a concentration of 5 mg/kg for 5 days.After the model was established,each group was given drugs respectively.The normal blank group and the model group were gavaged with 0.2 mL/d of normal saline;the positive blank group(Xiaozheng Pill group)was gavaged with an aqueous solution of Xiaozheng Pill at 0.9 mg/g;the low-,medium-and high-dose groups of Compound Herba Gueldenstaedtiae were gavaged with an aqueous solution of the compound medicine at 0.75,1.5,and 3.0 mg/(g·d)respectively;the low-,medium-and high-dose groups of traditional Chinese medicine-bacteria fermentation were gavaged with an aqueous solution of the compound medicine at 0.75,1.5,and 3.0 mg/(g·d)respectively.The administration was continuous for 30 days.RESULTS AND CONCLUSION:(1)The results of network pharmacology research showed that the Compound Herba Gueldenstaedtiae(Euphorbia humifusa)contained 46 active ingredients,which were related to 1213 potential targets.After comparison with 588 known breast-hyperplasia targets,it was speculated that 50 of these targets might be related to the direct effect of the compound on breast hyperplasia.(2)After drug intervention,there was no significant change in the high-dose group of Compound Herba Gueldenstaedtiae compared with the normal blank group.The liver indicators of the other intervention groups all significantly decreased(P<0.05).(3)In terms of kidney and uterine indicators,the medium-dose group of Compound Herba Gueldenstaedtiae decreased significantly compared with the normal blank group(P<0.05).In terms of the uterine index,the model group increased significantly compared with the normal blank group(P<0.01).(4)After 1-month drug treatment,the number of lobules and acini in the breast tissue of the Xiaozheng Pill group,the low,medium,and high-dose group of Compound Herba Gueldenstaedtiae,the low,medium,and highdose groups of traditional Chinese medicine-bacteria fermentation decreased,and the duct openings narrowed.With the increase of drug dose,diffuse hyperplasia of breast tissue was significantly improved.(5)The ELISA results showed that compared with the model group,the estrogen level was lower in the medium-dose group of traditional Chinese medicine-bacteria fermentation after the intervention(P<0.05).In addition,the follicle-stimulating hormone level in the low-dose group of Compound Herba Gueldenstaedtiae was lower than that of the model group(P<0.05).(6)The intervention in the mouse model led to changes in the abundance of short chain fatty acids and intestinal flora in all groups.To conclude,the Compound Herba Gueldenstaedtiae and its probiotic fermentation products significantly improved mammary gland hyperplasia in mice by regulating hormone levels,improving the structure of the gut microbiota,and increasing the content of shortchain fatty acids,providing new ideas and potential sources of drugs for the treatment of breast hyperplasia.展开更多
We introduce here the concept of Bayesian networks, in compound Poisson model, which provides a graphical modeling framework that encodes the joint probability distribution for a set of random variables within a direc...We introduce here the concept of Bayesian networks, in compound Poisson model, which provides a graphical modeling framework that encodes the joint probability distribution for a set of random variables within a directed acyclic graph. We suggest an approach proposal which offers a new mixed implicit estimator. We show that the implicit approach applied in compound Poisson model is very attractive for its ability to understand data and does not require any prior information. A comparative study between learned estimates given by implicit and by standard Bayesian approaches is established. Under some conditions and based on minimal squared error calculations, we show that the mixed implicit estimator is better than the standard Bayesian and the maximum likelihood estimators. We illustrate our approach by considering a simulation study in the context of mobile communication networks.展开更多
With the development of automation in smart grids,network reconfiguration is becoming a feasible approach for improving the operation of distribution systems.A novel reconfiguration strategy was presented to get the o...With the development of automation in smart grids,network reconfiguration is becoming a feasible approach for improving the operation of distribution systems.A novel reconfiguration strategy was presented to get the optimal configuration of improving economy of the system,and then identifying the important nodes.In this strategy,the objectives increase the node importance degree and decrease the active power loss subjected to operational constraints.A compound objective function with weight coefficients is formulated to balance the conflict of the objectives.Then a novel quantum particle swarm optimization based on loop switches hierarchical encoded was employed to address the compound objective reconfiguration problem.Its main contribution is the presentation of the hierarchical encoded scheme which is used to generate the population swarm particles of representing only radial connected solutions.Because the candidate solutions are feasible,the search efficiency would improve dramatically during the optimization process without tedious topology verification.To validate the proposed strategy,simulations are carried out on the test systems.The results are compared with other techniques in order to evaluate the performance of the proposed method.展开更多
Bladder cancer is the most common malignancy of the urinary system.Compound Kushen Injection(CKI)is a Chinese medicinal preparation that has been widely used in the treatment of various types of cancers in the past tw...Bladder cancer is the most common malignancy of the urinary system.Compound Kushen Injection(CKI)is a Chinese medicinal preparation that has been widely used in the treatment of various types of cancers in the past two decades.However,the pharmacological effect of CKI on bladder cancer is not still completely understood.In the current study,network pharmacology com-bined with bioinformatics was used to elucidate the therapeutic mechanism and potential targets of CKI in bladder cancer.The mech-anism by which CKI was effective against bladder cancer was further verified in vitro using human bladder cancer cell line T24.Net-work pharmacology analysis identified 35 active compounds and 268 target genes of CKI.Bioinformatics data indicated 5500 differen-tially expressed genes associated with bladder cancer.Common genes of CKI and bladder cancer suggested that CKI exerted anti-blad-der cancer effects by regulating genes such as MMP-9,JUN,EGFR,and ERK1.Functional enrichment analysis indicated that CKI ex-erted therapeutic effects on bladder cancer by regulating certain biological processes,including cell proliferation,cell migration,and cell apoptosis.In addition,Kyoto Encyclopedia of Genes and Genomes enrichment analysis implicated pathways related to cancer,bladder cancer,and the PI3K-Akt signaling pathway.Consistently,cell experiments indicated that CKI inhibited the proliferation and migration of T24 cells,and induced their apoptosis.Moreover,RT-qPCR and Western blot results demonstrated that CKI was likely to treat bladder cancer by down-regulating the gene and protein expression of MMP-9,JUN,EGFR,and ERK1.CKI inhibited the prolif-eration and migration,and induced the apoptosis of T24 bladder cancer cells through multiple biological pathways and targets.CKI also exhibited significant effects on the regulation of key genes and proteins associated with bladder cancer.Overall,our findings provide solid evidence and deepen current understanding of the therapeutic effects of CKI for bladder cancer,and further support its clinical use.展开更多
An adaptive inverse controller for nonliear discrete-time system is proposed in this paper. A compound neural network is constructed to identify the nonlinear system, which includes a linear part to approximate the no...An adaptive inverse controller for nonliear discrete-time system is proposed in this paper. A compound neural network is constructed to identify the nonlinear system, which includes a linear part to approximate the nonlinear system and a recurrent neural network to minimize the difference between the linear model and the real nonlinear system. Because the current control input is not included in the input vector of recurrent neural network (RNN), the inverse control law can be calculated directly. This scheme can be used in real-time nonlinear single-input single-output (SISO) and multi-input multi-output (MIMO) system control with less computation work. Simulation studies have shown that this scheme is simple and affects good control accuracy and robustness.展开更多
Objective: The target prediction and molecular mechanism of compound Honggencao in the treatment of upper respiratory tract infection were investigated based on network pharmacology. Methods: In the database of Tradit...Objective: The target prediction and molecular mechanism of compound Honggencao in the treatment of upper respiratory tract infection were investigated based on network pharmacology. Methods: In the database of Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform, chemical composition and potential targets of compound Honggencao were mined, and the target gene of upper respiratory tract infection of compound Honggencao was extracted from GeneCards databases. The protein-protein interaction of target genes was constructed. Then, the essential genes of enrichment of KEGG pathway analysis and functional analysis were analysed. Results: Compound Honggencao had 69 kinds of active ingredients. The upper respiratory tract infection of the target gene was 186 that built compound Honggencao on the relationship between upper respiratory tract infections of protein interaction networks, which had a total of 186 nodes, 3515 sides. Fifty-six essential genes were including IL-17, EGFR and CDND1, and so on. Gene ontology analysis had 2567 items, and pathway analysis was 166 items. The main signaling pathways involved with IL-17 signaling pathways, tumour necrosis factor signal pathway and human cytomegalovirus infection, and so on. Conclusion: The pharmacological action of compound Honggencao on upper respiratory tract infection was characterized by the synergistic effect of multiple components and multiple targets, which provided an absolute theoretical basis for the research on the pharmacological direction of molecular signaling pathway and a specific theoretical basis for clinical use.展开更多
A new coordination compound [Mg（L）（H2 O）5·H2 O]（NKU-109, H2 L=5-（4 H-1,2,4-triazol-4-yl）benzene-1,3-dicarboxylic acid） was solvothermally synthesized, featuring a supramolecular hydrogen-bonding network. ...A new coordination compound [Mg（L）（H2 O）5·H2 O]（NKU-109, H2 L=5-（4 H-1,2,4-triazol-4-yl）benzene-1,3-dicarboxylic acid） was solvothermally synthesized, featuring a supramolecular hydrogen-bonding network. A good proton conductivity of 5.87×10^-4S/cm was recorded at 70℃ and a relative humidity of75% in alternating current（AC） impedance experiment, which sheds a new light on the design of proton conduction materials based on coordination compounds.展开更多
Objective:To explore the pharmacological basis of the Compound Xintahua (XTH) action in Atherosclerosis (AS) therapy, a network interaction analysis was conducted at the molecular level. Methods:TCMSP database and lit...Objective:To explore the pharmacological basis of the Compound Xintahua (XTH) action in Atherosclerosis (AS) therapy, a network interaction analysis was conducted at the molecular level. Methods:TCMSP database and literature mining were used to analyze the main effective components in XTH, and the targets were predicted by Swiss Target Prediction server according to AS mechanism. The potential targets were introduced into the FunRich database for target annotation and analysis, the path analysis was finally performed based on the FunRich databases. To determine the mechanism of action of XTH. Results:A total of 316 compounds, 117 targets, and 290 signaling pathways were identified. And 16 effective compounds, 39 common targets, and 43 pathways were associated with AS. Conclusions:The results showed that the flavonoids, phenols, organic acids and terpenoids of XTH could participate in the process of lipid metabolism, angiogenesis, oxidation, inflammation, endocrine metabolism, cell proliferation and apoptosis, It was further found that they could play the role of anti-Atherosclerosis through multi-component, multi-target, and multi-channel synergistically.展开更多
A novel transition-metal ion coordination-linked network compound {Na4[Co- (H2O)2(NH2NH2)2Mo8O27]?16H2O}n 1 was synthesized by the reduction reaction of Na2MoO4? 2H2O, NH2NH2?2HCl and Co(OAc)2?4H2O in aq...A novel transition-metal ion coordination-linked network compound {Na4[Co- (H2O)2(NH2NH2)2Mo8O27]?16H2O}n 1 was synthesized by the reduction reaction of Na2MoO4? 2H2O, NH2NH2?2HCl and Co(OAc)2?4H2O in aqueous solution at ambient temperature and structurally characterized. Crystal data for 1: triclinic system, space group P1, a = 9.5544(2), b = 9.8640(2), c = 11.6338(3) ?, α = 103.3790(10), β = 100.5600(10), γ = 96.2750(10)o, V = 1035.32(4) ?3, Z = 1, Dc = 2.789 g/cm3 and R = 0.0453. The X-ray crystal structure analysis shows that 1 is constructed by octamolybdate anions linked via corner-sharing interactions and hetero-metal links into the polymeric anionic sheet [Co(H2O)2(NH2NH2)2Mo8O27]n 4n-, and further allied by [Na4(H2O)12]n 4n+ sodium chains into a 3D framework with z-shaped channels. The mag- netic study of compound 1 indicates that weak antiferromagnetic coupling interaction occurs be- tween the cobalt centers.展开更多
The results of an expert system of lanthanide intermetallic compounds using artificial neural networks and chemical bond parameter method were reported. Two pattern recognition neural models, one for prediction of the...The results of an expert system of lanthanide intermetallic compounds using artificial neural networks and chemical bond parameter method were reported. Two pattern recognition neural models, one for prediction of the occurrence of 1 : 1 lanthanide intermetallic compounds with CsClstructure and the other for prediction of congruent or incongruent melting types, were developed. Four regression neural models were also developed for prediction of melting point of these compounds. In order to get rid of overfitting, cross-vahdation method was used for the neural models. And satisfactory results were obtained in all of the neural models in this paper.展开更多
Network pharmacology is a new discipline based on the theory of systems biology,mainly for network analysis of biological systems.It selects specific signal nodes for multi-target drug molecular design.This article su...Network pharmacology is a new discipline based on the theory of systems biology,mainly for network analysis of biological systems.It selects specific signal nodes for multi-target drug molecular design.This article summarizes the application of network pharmacology in traditional Chinese medicine and compound prescriptions in recent years from the research progress of network pharmacology,the current research status of single herbs,and the research and application of compound prescriptions.展开更多
[Objectives] To find effective monomer compounds of traditional Chinese medicine targeting nonorganic sleep disorders.[Methods] The reverse thinking of "target-compound" was adopted to search for effective t...[Objectives] To find effective monomer compounds of traditional Chinese medicine targeting nonorganic sleep disorders.[Methods] The reverse thinking of "target-compound" was adopted to search for effective traditional Chinese medicine monomer compounds that intervene in the core targets of nonorganic sleep disorders, and molecular docking technology was used to verify the traditional Chinese medicine monomer compounds that meet the expected goals.[Results] Based on the storm related targets of nonorganic sleep disorders, five monomer compounds of traditional Chinese medicine were screened, namely paeoniflorin, chlorogenic acid, quercetin, baicalin, and ginsenoside Rg1. These monomer compounds of traditional Chinese medicine act on multiple targets such as CASP8, IKBKB, IL1B, IL6, CXCL8, etc. , thereby playing a role in calming the mind and improving sleep.[Conclusions] These monomer compounds of traditional Chinese medicine had potential pharmacological effects on nonorganic sleep disorders and high value in subsequent experiments and clinical applications.展开更多
Objective:Applying Traditional Chinese Medicine(TCM)network pharmacology and molecular docking technology to explore the mechanism of anti-coronary virus pneumonia(Corona Virus Disease 2019,COVID-19)of Compound Qinlan...Objective:Applying Traditional Chinese Medicine(TCM)network pharmacology and molecular docking technology to explore the mechanism of anti-coronary virus pneumonia(Corona Virus Disease 2019,COVID-19)of Compound Qinlan oral liquid.Methods:Traditional Chinese Medicines Integrated Database(TCMID),Traditional Chinese Medicine Systems Pharmacology(TCMSP),OMIM,GeneCards,String and others online databases were used for building a series of networks,and selecting the core targets and analyzing the signal pathways.Finally,Discovery Studio 2016 software was used to conduct molecular docking of the main compounds(Chinese Medicine Legal Quality Control Compound)of Compound Qinlan oral liquid with key targets ACE2,3CLpro,etc.Results:the results showed that Compound Qinlan oral liquid has specific effects in lung,heart and stomach diseases.The Compound Qinlan oral liquid compound-pneumonia target network contained 98 compounds and 184 corresponding targets,and the core targets involved INS,TP53,IL6,VEGFA,ALB and JUN.GO(GeneOntology)function enrichment analysis yielded 653 GO entries,and KEGG(KyotoEncyclopedia of Genes and Genomes)enrichment screening yielded 112 related pathways,including hypoxia inducible factor-1(HIF-1)and Toll-like receptor(TLRs)signaling pathway related to pneumonia,as well as Influenza A signaling pathway and Hepatitis B signaling pathway related to microbial infection.The results of molecular docking show that Isochlorogenic acid C,Baicalein,etc have good binding capacity with ACE2,3CLpro,AKT1 and other proteins.Conclusion:In this paper,we preliminarily explored the potential therapeutic mechanism for Compound Qinlan oral liquid to against coronavirus pneumonia(COVID-19)and predicted the active ingredients.We hope that the results will help to further study on the active ingredients and mechanism of Compound Qinlan oral liquid for anti-COVID-19.展开更多
Objective: To analyze the active compounds, potential drug targets and therapy diseases of Jianpi Jiedu Recipe (JPJDR) based on network pharmacology and bioinformatics technology, and verify the biological function of...Objective: To analyze the active compounds, potential drug targets and therapy diseases of Jianpi Jiedu Recipe (JPJDR) based on network pharmacology and bioinformatics technology, and verify the biological function of some active compounds by cytology experiments. Methods: The online databases including TCMSP, TCMID, Cancer HSP, TCM-PTD, TCM Database@Taiwan and DrugBank were applied to screen the active compounds and the potential drug targets of JPJDR. Cytoscape 3.3 software was executed to construct the network between active compounds and drug targets. DAVID database was used to probe the effective diseases and analyze the involved KEGG pathways according to the predicted targets corresponding to JPJDR. Results: According to the rules of oral bioavailability (OB)>30% and drug-likeness (DL)>0.18, 58 of 513 effective compounds in JPJDR were screened out, as well as the corresponding 437 potential drug targets. By the analysis of DAVID database, all these key targets were associated closely with the occurrence and development of metabolic disorders and cancers, and all the targets were closely correlated with the pathways in cancer. Further analysis demonstrated that, there were a lot of effective compounds in JPJDR, such as Quercetin, Formononetin, Stigmasterol, Diosgenin,β-sitsterol, Oxymatrine, Kaempferol, Isorhamnetin and Ampelopsis. The results of cell proliferation experiments further showed that, among the selected nine key traditional Chinese medicine compounds, only Ampelopsis can dose-dependently inhibit the proliferation of colorectal cancer cells. Conclusions: Through network pharmacology analysis, we found that JPJDR contains many effective compounds which may directly target to the cancer-related proteins. 9 compounds were the major active compounds with high degrees of targets. Among the 9 screened compounds, Ampelopsis was validated for its inhibitory effect on the proliferation of colorectal cancer cells using CCK-8 assay. Network pharmacology is an effective approach to explore the functional mechanism of formula.展开更多
Objective To predict the main bioactive components and potential mechanisms of Yiqifumai formula on heart failure by network pharmacology.Methods The bioactive compounds of Yiqifumai formula were screened by TCMSP dat...Objective To predict the main bioactive components and potential mechanisms of Yiqifumai formula on heart failure by network pharmacology.Methods The bioactive compounds of Yiqifumai formula were screened by TCMSP database.The target genes of heart failure were obtained by entering PharmMapper and GeneCards database.R 3.6.3 was used to intercept intersection network for candidate targets.The network of“drug-compound-target-disease”was established via Cytoscape 3.7.2 and STRING platform.The DAVID database was used for GO enrichment analysis and KEGG pathway based on the candidate targets.Results Eleven key compounds(such as Schizandrin C,Gomisin G,ginsenoside rh2,Ruscogenin etc.,),426 non-repeated targets and 382 heart failure targets were obtained from Yiqifumai formula.There were 565 GO items(P<0.05),among which 412 were biological process(BP)items,63 were cell components(CC)items,and 93 were molecular function(MF)items.One hundred and seventeen signal pathways were enriched by KEGG pathway(P<0.05).Conclusion The bioactive compounds in Yiqifumai formula can play the“multi-target”role of enhancing resistance and eliminating pathogenic factors via regulation of angiogenesis and immune in the treatment of heart failure.展开更多
The purpose of this project is used for exploring the mechanism of Callistephus chinensis in the treatment of diabetes by network pharmacology and molecular docking methods.The target of Callistephus chinensis was obt...The purpose of this project is used for exploring the mechanism of Callistephus chinensis in the treatment of diabetes by network pharmacology and molecular docking methods.The target of Callistephus chinensis was obtained from SwissTargetPrediction database,while the target related to diabetes was obtained from GeneCards and OMIM databases.The target was added in String database to build the protein interaction network.GO biological process enrichment analysis and KEGG pathway enrichment analysis were carried out by Metascape software,then the target-pathway network was constructed.Molecular docking was carried out in Discovery Studio 2016 Client software to verify the binding force of Callistephus chinensis flavonoid compounds with key targets.In this study,10 potential active components were selected from the flavonoid monomer compounds of Callistephus chinensis.1847 biological processes(BP),126 cell compositions(CC)and 256 molecular functions(MF)were obtained by GO enrichment analysis;a total of 194 pathways were involved in KEGG enrichment analysis of 192 cross targets.Network analysis showed that quercetin was the main active component of flavonoids in the treatment of diabetes,AKT1,TNF,VEGFA,EGFR,SRC and other related signals were in relation to the treatment of diabetes.This study showed that Callistephus chinensis flavonoid compounds play a role in the treatment of diabetes by regulating multi-target and multi-pathway.展开更多
Objective:Although Compound Qingdai Capsule(CQC)successfully treats psoriasis,the exact mechanism remains unclear.Our research used network pharmacology to investigate the molecular mechanism of CQC in treating psoria...Objective:Although Compound Qingdai Capsule(CQC)successfully treats psoriasis,the exact mechanism remains unclear.Our research used network pharmacology to investigate the molecular mechanism of CQC in treating psoriasis.Methods:The Traditional Chinese Medicine Systems Pharmacology platform was used to screen the bioactive chemical elements and identify gene targets,and the ingredient-target network was visualized by Cytoscape software.Genes associated with psoriasis were found in the Gene Expression Omnibus database.The protein-protein interaction network was created using STRING and Cytoscape,and the hub genes were identified using MCODE and topological analysis.Gene ontology and Kyoto encyclopedia of genes and genomes analyses were applied to obtain hub genes’biological processes and signaling pathways.Subsequently,the ingredient-target-pathway-disease network was visualized by Cytoscape.Results:Finally,an active ingredient-target network of CQC containing 130 active ingredients and 213 targets was built.Conclusion:The top 3 bioactive components were identified as quercetin,luteolin,and kaempferol,and the top 5 hub genes were identified as IL1B,CXCL8,STAT3,MMP9,and HMOX1.The critical pathways of CQC treatment in psoriasis were AGE-RAGE signaling,IL-17 signaling,TNF signaling,Fluid shear stress and atherosclerosis,and Toll-like receptor signaling pathway.Molecular docking confirmed a robust binding affinity between the main active ingredients of CQC with the hub target proteins.On this basis,additional animal or cellular research might be undertaken to investigate the targets and mechanisms of CQC treatment in psoriasis.展开更多
The objective of this work was to investigate the mechanism of action of Balanophora involucrata polyphenolic compounds in the treatment of myocardial injury.In the present study,Balanophora involucrata was extracted ...The objective of this work was to investigate the mechanism of action of Balanophora involucrata polyphenolic compounds in the treatment of myocardial injury.In the present study,Balanophora involucrata was extracted by refluxing 75%of ethanol.The obtained extract was extracted with petroleum ether,ethyl acetate and n-butanol respectively.And the ethyl acetate layer was separated.The extract was prepared by silica gel column chromatography,sephadex LH-20 elution and thin layer chromatography.After that,the Swiss target prediction database was utilized to obtain the targets of Balanophora involucrata,and the Genecards,OMIM and TTD databases were used to predict and screen the targets of Balanophora involucrata for the treatment of myocardial injury.The active ingredient-target network was constructed using Cytoscape software,and the PPI network was mapped using String database and Cytoscape software.GO bioprocess enrichment analysis and KEGG pathway enrichment analysis were performed by Metascape software to predict the mechanism of action.Molecular docking was performed in Discovery Studio 2016 client software to verify the binding of Balanophora involucrata polyphenols to key targets.In this study,six polyphenolic compounds were isolated from Balanophora involucrata.By GO enrichment analysis,1614 biological processes(BP),127 cellular compositions(CC),and 215 molecular functions(MF)were obtained;a total of 155 cross-targets were involved in the KEGG enrichment analysis.The PPI network showed that quercetin was the main active component of polyphenolic compounds against myocardial injury and that AKT1,EGFR,STAT3,SRC,ESR1,MMP9,HSP90AA1 and other related signals were associated with myocardial injury treatment.Finally,the multi-component-multi-target-multi-pathway action of Balanophora involucrata was concluded,which provided new ideas and methods for further research on the mechanism of action of Balanophora involucrata in myocardial injury.展开更多
Background:Lotus seedpod(Receptaculum Nelumbinis)is the abundant by-products produced during lotus seed processing,and the sources are usually considered to be wastes and are abandoned outdoors or incinerated.This stu...Background:Lotus seedpod(Receptaculum Nelumbinis)is the abundant by-products produced during lotus seed processing,and the sources are usually considered to be wastes and are abandoned outdoors or incinerated.This study aims at predicting its bioactive compounds and cancer-related molecular targets against six cancers,including lung cancer,gastric cancer,liver cancer,breast cancer,ovarian cancer and cervical cancer.Methods:Network pharmacology and molecular docking methods were performed.Results:Network pharmacology results indicated that 14 core compounds(liensinine,tetrandrine,lysicamine,tricin,sanleng acid,cireneol G,ricinoleic acid,linolenic acid,5,7-dihydroxycoumarin,apigenin,luteolin,morin,quercetin and isorhamnetin)and 10 core targets(AKT1,ESR1,HSP90AA1,JUN,MAPK1,MAPK3,PIK3CA,PIK3R1,SRC and STAT3)were screened for lotus seedpod against the six cancers.Molecular docking analysis suggested that the binding abilities between the core compounds and the core targets were mostly strong.GO analysis revealed that the intersected targets between the bioactive compounds of lotus seedpod and the six cancers were significantly related to biological processes,cell compositions and molecular functions.KEGG analysis showed that PI3K-Akt,TNF,Ras,MAPK,HIF-1 and C-type lectin receptor signaling pathways were notably involved in the anti-cancer activities of lotus seedpod against the six cancers.Conclusions:14 core compounds and 10 core targets were screened for lotus seedpod against lung cancer,gastric cancer,liver cancer,breast cancer,ovarian cancer and cervical cancer.This study supports the application of lotus seedpod in treating cancers,and promotes the recycling and the high-value utilization.展开更多
Background:Platform for prediction and analysis of Chinese medicine against coronavirus disease 2019(TCMAntiCOVID-19 V1.0)was used to explore the active ingredients,key targets and mechanisms of the compound coronavir...Background:Platform for prediction and analysis of Chinese medicine against coronavirus disease 2019(TCMAntiCOVID-19 V1.0)was used to explore the active ingredients,key targets and mechanisms of the compound coronavirus disease 2019(COVID-19),It will provide a reference for the clinical application of this prescription as a broad-spectrum agent in the prevention and treatment of pneumonia.It will also win valuable time for finding symptomatic Chinese medicine prescriptions and vaccine research and development.Methods:Set Banxia Tianma Baizhu decoction as the negative control.Qingfei Paidu decoction as the positive control,and use TCMAntiCOVID-19 V1.0 platform to predict the potential efficacy of compound Shuanghuanglian.We used the quantitative evaluation algorithm of multi-target drugs for the network disturbance of disease,by comparing the changes of network topological characteristics before and after drug intervention,and using the disturbance rate to evaluate the drug’s dryness for disease prediction.Using batman-TCM,the credibility card value of the target sets 20,then the target of traditional Chinese medicine composition is predicted,the heterogeneous network of traditional Chinese medicine composition-drug target-disease target is established.The interaction of related network is realized by JavaScript Visualization is realized,and cycloscape is edited.The average connectivity,the average shortest path length,the centrality of connectivity and the centrality of network compactness are calculated by using R’s iGraph package,and nulldistribution is used as the overall distribution to correct the disturbance rate of drugs to the real network,so as to evaluate the stability of network topology and explore its mechanism.Results:The key targets of COVID-19 were Aif1,Ccl2,Cdc20,Cxcl13,Fcer1g,Ido1,Ifng,Il10,Il1rnIl6,Ncf4,Ptger4,Spi1,Tnf,Xcl1;after the intervention,the average connectivity,the average shortest path length,the network connectivity centrality and the network tightness centrality were(2.31e+1),(2.41e+0),(6.21e−1),(1.68e−2)respectively;the total scores of network stability evaluation of drug intervention diseases were 18.29,12.59 and 19.10 respectively.Conclusion:Compound Shuanghuanglian can effectively break the stability of the disease network of COVID-19,and the overall effect of prevention and treatment of COVID-19 is close to that of the positive control Qingfei Paidu decoction,which is significantly better than that of the negative control Banxia Tianma Baizhu decoction.That is because compound Shuanghuanglian mainly acts on Aif1,Ccl2,Cdc20,Cxcl13,Fcer1g and other key targets.Compound Shuanghuanglian plays important role of inhibiting the inflammatory response of patients with COVID-19 and alleviating lung injury,so as to achieve the purpose of treating COVID-19.At the same time,in the initial stage of COVID-19 and other sudden infectious pneumoniausing compound Shuanghuanglian can win valuable time before finding symptomatic Chinese medicine prescription and vaccine research.展开更多
文摘BACKGROUND:Breast hyperplasia is a common benign breast disease mainly caused by endocrine disorders,manifested as abnormal hyperplasia of breast tissue.In recent years,traditional Chinese medicine compounds and probiotics have shown good potential in regulating the endocrine system and improving the intestinal microecology,providing new ideas for the treatment of breast hyperplasia.OBJECTIVE:To explore the effects and mechanisms of traditional Chinese medicine compounds and fermented probiotic compounds on breast hyperplasia in mice,providing new theoretical and experimental bases for the clinical treatment and prevention of breast hyperplasia.METHODS:(1)Network pharmacology tools were used to predict the anti-breast-hyperplasia activity of Herba Gueldenstaedtiae(Euphorbia humifusa),as well as its potential targets and signaling pathways.The databases included:TCMSP,OMIM,GeneCards database,UniProt website,Venny2.1.0 website,Metascape,HERB website,and STRING database,all of which are open-access databases.Network pharmacology can predict and screen key information such as the targets corresponding to the active ingredients of traditional Chinese medicine,disease targets,and action pathways through network analysis and computer-system analysis.Therefore,it has been increasingly widely used in the research of traditional Chinese medicine.(2)A breast hyperplasia model was induced in mice by injecting estrogen and progesterone.Mice in the normal blank group were injected intraperitoneally with normal saline every day.Mice in the model group and drugadministration groups were injected intraperitoneally with estradiol benzoate injection at a concentration of 0.5 mg/kg every day for 25 days.From the 26th day,the injection of estradiol benzoate injection was stopped.Mice in the normal blank group were injected intramuscularly with normal saline every day,and mice in the model group and drug-administration groups were injected intramuscularly with progesterone injection at a concentration of 5 mg/kg for 5 days.After the model was established,each group was given drugs respectively.The normal blank group and the model group were gavaged with 0.2 mL/d of normal saline;the positive blank group(Xiaozheng Pill group)was gavaged with an aqueous solution of Xiaozheng Pill at 0.9 mg/g;the low-,medium-and high-dose groups of Compound Herba Gueldenstaedtiae were gavaged with an aqueous solution of the compound medicine at 0.75,1.5,and 3.0 mg/(g·d)respectively;the low-,medium-and high-dose groups of traditional Chinese medicine-bacteria fermentation were gavaged with an aqueous solution of the compound medicine at 0.75,1.5,and 3.0 mg/(g·d)respectively.The administration was continuous for 30 days.RESULTS AND CONCLUSION:(1)The results of network pharmacology research showed that the Compound Herba Gueldenstaedtiae(Euphorbia humifusa)contained 46 active ingredients,which were related to 1213 potential targets.After comparison with 588 known breast-hyperplasia targets,it was speculated that 50 of these targets might be related to the direct effect of the compound on breast hyperplasia.(2)After drug intervention,there was no significant change in the high-dose group of Compound Herba Gueldenstaedtiae compared with the normal blank group.The liver indicators of the other intervention groups all significantly decreased(P<0.05).(3)In terms of kidney and uterine indicators,the medium-dose group of Compound Herba Gueldenstaedtiae decreased significantly compared with the normal blank group(P<0.05).In terms of the uterine index,the model group increased significantly compared with the normal blank group(P<0.01).(4)After 1-month drug treatment,the number of lobules and acini in the breast tissue of the Xiaozheng Pill group,the low,medium,and high-dose group of Compound Herba Gueldenstaedtiae,the low,medium,and highdose groups of traditional Chinese medicine-bacteria fermentation decreased,and the duct openings narrowed.With the increase of drug dose,diffuse hyperplasia of breast tissue was significantly improved.(5)The ELISA results showed that compared with the model group,the estrogen level was lower in the medium-dose group of traditional Chinese medicine-bacteria fermentation after the intervention(P<0.05).In addition,the follicle-stimulating hormone level in the low-dose group of Compound Herba Gueldenstaedtiae was lower than that of the model group(P<0.05).(6)The intervention in the mouse model led to changes in the abundance of short chain fatty acids and intestinal flora in all groups.To conclude,the Compound Herba Gueldenstaedtiae and its probiotic fermentation products significantly improved mammary gland hyperplasia in mice by regulating hormone levels,improving the structure of the gut microbiota,and increasing the content of shortchain fatty acids,providing new ideas and potential sources of drugs for the treatment of breast hyperplasia.
文摘We introduce here the concept of Bayesian networks, in compound Poisson model, which provides a graphical modeling framework that encodes the joint probability distribution for a set of random variables within a directed acyclic graph. We suggest an approach proposal which offers a new mixed implicit estimator. We show that the implicit approach applied in compound Poisson model is very attractive for its ability to understand data and does not require any prior information. A comparative study between learned estimates given by implicit and by standard Bayesian approaches is established. Under some conditions and based on minimal squared error calculations, we show that the mixed implicit estimator is better than the standard Bayesian and the maximum likelihood estimators. We illustrate our approach by considering a simulation study in the context of mobile communication networks.
基金Project(61102039)supported by the National Natural Science Foundation of ChinaProject(2014AA052600)supported by National Hi-tech Research and Development Plan,China
文摘With the development of automation in smart grids,network reconfiguration is becoming a feasible approach for improving the operation of distribution systems.A novel reconfiguration strategy was presented to get the optimal configuration of improving economy of the system,and then identifying the important nodes.In this strategy,the objectives increase the node importance degree and decrease the active power loss subjected to operational constraints.A compound objective function with weight coefficients is formulated to balance the conflict of the objectives.Then a novel quantum particle swarm optimization based on loop switches hierarchical encoded was employed to address the compound objective reconfiguration problem.Its main contribution is the presentation of the hierarchical encoded scheme which is used to generate the population swarm particles of representing only radial connected solutions.Because the candidate solutions are feasible,the search efficiency would improve dramatically during the optimization process without tedious topology verification.To validate the proposed strategy,simulations are carried out on the test systems.The results are compared with other techniques in order to evaluate the performance of the proposed method.
基金the Training Pro-gram for Outstanding Clinical Medical Talents funded by the govern-ment(2020)the Outstanding Youth Scientific Research and Innova-tion Team(Science and Technology)Project of Hebei University(2020-8)+3 种基金the Medical Science Foundation of Hebei University(No.2020A15)the National Natural Science Foundation of Hebei Province(No.H2018201179)the Health and Family Planning Com-mission of Hebei Province(No.20190948)Hebei University Re-search Project of Science and Technology(No.QN2019146)。
文摘Bladder cancer is the most common malignancy of the urinary system.Compound Kushen Injection(CKI)is a Chinese medicinal preparation that has been widely used in the treatment of various types of cancers in the past two decades.However,the pharmacological effect of CKI on bladder cancer is not still completely understood.In the current study,network pharmacology com-bined with bioinformatics was used to elucidate the therapeutic mechanism and potential targets of CKI in bladder cancer.The mech-anism by which CKI was effective against bladder cancer was further verified in vitro using human bladder cancer cell line T24.Net-work pharmacology analysis identified 35 active compounds and 268 target genes of CKI.Bioinformatics data indicated 5500 differen-tially expressed genes associated with bladder cancer.Common genes of CKI and bladder cancer suggested that CKI exerted anti-blad-der cancer effects by regulating genes such as MMP-9,JUN,EGFR,and ERK1.Functional enrichment analysis indicated that CKI ex-erted therapeutic effects on bladder cancer by regulating certain biological processes,including cell proliferation,cell migration,and cell apoptosis.In addition,Kyoto Encyclopedia of Genes and Genomes enrichment analysis implicated pathways related to cancer,bladder cancer,and the PI3K-Akt signaling pathway.Consistently,cell experiments indicated that CKI inhibited the proliferation and migration of T24 cells,and induced their apoptosis.Moreover,RT-qPCR and Western blot results demonstrated that CKI was likely to treat bladder cancer by down-regulating the gene and protein expression of MMP-9,JUN,EGFR,and ERK1.CKI inhibited the prolif-eration and migration,and induced the apoptosis of T24 bladder cancer cells through multiple biological pathways and targets.CKI also exhibited significant effects on the regulation of key genes and proteins associated with bladder cancer.Overall,our findings provide solid evidence and deepen current understanding of the therapeutic effects of CKI for bladder cancer,and further support its clinical use.
基金Supported by the National Natural Science Foundation of China (60575009, 60574036)
文摘An adaptive inverse controller for nonliear discrete-time system is proposed in this paper. A compound neural network is constructed to identify the nonlinear system, which includes a linear part to approximate the nonlinear system and a recurrent neural network to minimize the difference between the linear model and the real nonlinear system. Because the current control input is not included in the input vector of recurrent neural network (RNN), the inverse control law can be calculated directly. This scheme can be used in real-time nonlinear single-input single-output (SISO) and multi-input multi-output (MIMO) system control with less computation work. Simulation studies have shown that this scheme is simple and affects good control accuracy and robustness.
文摘Objective: The target prediction and molecular mechanism of compound Honggencao in the treatment of upper respiratory tract infection were investigated based on network pharmacology. Methods: In the database of Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform, chemical composition and potential targets of compound Honggencao were mined, and the target gene of upper respiratory tract infection of compound Honggencao was extracted from GeneCards databases. The protein-protein interaction of target genes was constructed. Then, the essential genes of enrichment of KEGG pathway analysis and functional analysis were analysed. Results: Compound Honggencao had 69 kinds of active ingredients. The upper respiratory tract infection of the target gene was 186 that built compound Honggencao on the relationship between upper respiratory tract infections of protein interaction networks, which had a total of 186 nodes, 3515 sides. Fifty-six essential genes were including IL-17, EGFR and CDND1, and so on. Gene ontology analysis had 2567 items, and pathway analysis was 166 items. The main signaling pathways involved with IL-17 signaling pathways, tumour necrosis factor signal pathway and human cytomegalovirus infection, and so on. Conclusion: The pharmacological action of compound Honggencao on upper respiratory tract infection was characterized by the synergistic effect of multiple components and multiple targets, which provided an absolute theoretical basis for the research on the pharmacological direction of molecular signaling pathway and a specific theoretical basis for clinical use.
基金supported by the 973 Program of China (No. 2014CB845600)the National Natural Science Foundation of China (Nos. 21421001 and 21531005)the Natural Science Foundation of Tianjin(No. 15JCZDJC38800)
文摘A new coordination compound [Mg（L）（H2 O）5·H2 O]（NKU-109, H2 L=5-（4 H-1,2,4-triazol-4-yl）benzene-1,3-dicarboxylic acid） was solvothermally synthesized, featuring a supramolecular hydrogen-bonding network. A good proton conductivity of 5.87×10^-4S/cm was recorded at 70℃ and a relative humidity of75% in alternating current（AC） impedance experiment, which sheds a new light on the design of proton conduction materials based on coordination compounds.
文摘Objective:To explore the pharmacological basis of the Compound Xintahua (XTH) action in Atherosclerosis (AS) therapy, a network interaction analysis was conducted at the molecular level. Methods:TCMSP database and literature mining were used to analyze the main effective components in XTH, and the targets were predicted by Swiss Target Prediction server according to AS mechanism. The potential targets were introduced into the FunRich database for target annotation and analysis, the path analysis was finally performed based on the FunRich databases. To determine the mechanism of action of XTH. Results:A total of 316 compounds, 117 targets, and 290 signaling pathways were identified. And 16 effective compounds, 39 common targets, and 43 pathways were associated with AS. Conclusions:The results showed that the flavonoids, phenols, organic acids and terpenoids of XTH could participate in the process of lipid metabolism, angiogenesis, oxidation, inflammation, endocrine metabolism, cell proliferation and apoptosis, It was further found that they could play the role of anti-Atherosclerosis through multi-component, multi-target, and multi-channel synergistically.
基金This project was supported by the 973 Program of the MOST (001CB108906) the NNSFC (90206040+3 种基金 20073048) the NSF of Fujian (2002F015 2002J006) the State Key Lab of Structural Chemistry (030065) and the Chinese Academy of Sciences
文摘A novel transition-metal ion coordination-linked network compound {Na4[Co- (H2O)2(NH2NH2)2Mo8O27]?16H2O}n 1 was synthesized by the reduction reaction of Na2MoO4? 2H2O, NH2NH2?2HCl and Co(OAc)2?4H2O in aqueous solution at ambient temperature and structurally characterized. Crystal data for 1: triclinic system, space group P1, a = 9.5544(2), b = 9.8640(2), c = 11.6338(3) ?, α = 103.3790(10), β = 100.5600(10), γ = 96.2750(10)o, V = 1035.32(4) ?3, Z = 1, Dc = 2.789 g/cm3 and R = 0.0453. The X-ray crystal structure analysis shows that 1 is constructed by octamolybdate anions linked via corner-sharing interactions and hetero-metal links into the polymeric anionic sheet [Co(H2O)2(NH2NH2)2Mo8O27]n 4n-, and further allied by [Na4(H2O)12]n 4n+ sodium chains into a 3D framework with z-shaped channels. The mag- netic study of compound 1 indicates that weak antiferromagnetic coupling interaction occurs be- tween the cobalt centers.
文摘The results of an expert system of lanthanide intermetallic compounds using artificial neural networks and chemical bond parameter method were reported. Two pattern recognition neural models, one for prediction of the occurrence of 1 : 1 lanthanide intermetallic compounds with CsClstructure and the other for prediction of congruent or incongruent melting types, were developed. Four regression neural models were also developed for prediction of melting point of these compounds. In order to get rid of overfitting, cross-vahdation method was used for the neural models. And satisfactory results were obtained in all of the neural models in this paper.
基金National Natural Science Foundation of China(81660659)Zhuang Yao Medicine Hospital Preparation Quality Improvement Project of Traditional Chinese Medicine Administration of Guangxi Zhuang Autonomous Region(GZZJ202013,GZZJ202015)+2 种基金Open Project of Guangxi Key Laboratory of Zhuang and Yao Ethnic Medicine(GXZYKF2020A-08)Natural Science Foundation of Guangxi(2019GXNSFAA245090)Project for Improving Basic Scientific Research Ability of Young and Middle-aged Teachers in Colleges and Universities of Guangxi(2019KY0341).
文摘Network pharmacology is a new discipline based on the theory of systems biology,mainly for network analysis of biological systems.It selects specific signal nodes for multi-target drug molecular design.This article summarizes the application of network pharmacology in traditional Chinese medicine and compound prescriptions in recent years from the research progress of network pharmacology,the current research status of single herbs,and the research and application of compound prescriptions.
基金Supported by the Key Project of TCM in Hubei Province(ZY2023F074).
文摘[Objectives] To find effective monomer compounds of traditional Chinese medicine targeting nonorganic sleep disorders.[Methods] The reverse thinking of "target-compound" was adopted to search for effective traditional Chinese medicine monomer compounds that intervene in the core targets of nonorganic sleep disorders, and molecular docking technology was used to verify the traditional Chinese medicine monomer compounds that meet the expected goals.[Results] Based on the storm related targets of nonorganic sleep disorders, five monomer compounds of traditional Chinese medicine were screened, namely paeoniflorin, chlorogenic acid, quercetin, baicalin, and ginsenoside Rg1. These monomer compounds of traditional Chinese medicine act on multiple targets such as CASP8, IKBKB, IL1B, IL6, CXCL8, etc. , thereby playing a role in calming the mind and improving sleep.[Conclusions] These monomer compounds of traditional Chinese medicine had potential pharmacological effects on nonorganic sleep disorders and high value in subsequent experiments and clinical applications.
基金the Key Science and Technology Research Projects of Tibet Autonomous Region of China(XZ201801-GA-16)Special funds for guiding local scientific and technological development by the central government(2018ZYYD002).
文摘Objective:Applying Traditional Chinese Medicine(TCM)network pharmacology and molecular docking technology to explore the mechanism of anti-coronary virus pneumonia(Corona Virus Disease 2019,COVID-19)of Compound Qinlan oral liquid.Methods:Traditional Chinese Medicines Integrated Database(TCMID),Traditional Chinese Medicine Systems Pharmacology(TCMSP),OMIM,GeneCards,String and others online databases were used for building a series of networks,and selecting the core targets and analyzing the signal pathways.Finally,Discovery Studio 2016 software was used to conduct molecular docking of the main compounds(Chinese Medicine Legal Quality Control Compound)of Compound Qinlan oral liquid with key targets ACE2,3CLpro,etc.Results:the results showed that Compound Qinlan oral liquid has specific effects in lung,heart and stomach diseases.The Compound Qinlan oral liquid compound-pneumonia target network contained 98 compounds and 184 corresponding targets,and the core targets involved INS,TP53,IL6,VEGFA,ALB and JUN.GO(GeneOntology)function enrichment analysis yielded 653 GO entries,and KEGG(KyotoEncyclopedia of Genes and Genomes)enrichment screening yielded 112 related pathways,including hypoxia inducible factor-1(HIF-1)and Toll-like receptor(TLRs)signaling pathway related to pneumonia,as well as Influenza A signaling pathway and Hepatitis B signaling pathway related to microbial infection.The results of molecular docking show that Isochlorogenic acid C,Baicalein,etc have good binding capacity with ACE2,3CLpro,AKT1 and other proteins.Conclusion:In this paper,we preliminarily explored the potential therapeutic mechanism for Compound Qinlan oral liquid to against coronavirus pneumonia(COVID-19)and predicted the active ingredients.We hope that the results will help to further study on the active ingredients and mechanism of Compound Qinlan oral liquid for anti-COVID-19.
基金National Natural Science Foundation of China (81573749, 81673783)Science Foundation of Shanghai Committee of Science Project (16401970500, 16401930700)+4 种基金Shanghai Shengkang Hospital Development Center Emerging Technology Project (SHDC12015124)Shanghai Rising-Star Program (18QA1404100)Shanghai Municipal Education Commission (13CG47)Three-Year Plan of Action for Public Health in Shanghai (GWIV-28)Three-Year Plan of Action for Innovation of Traditional Chinese Medicine in Shanghai (FWTX-4026, CCCX-2003-02).
文摘Objective: To analyze the active compounds, potential drug targets and therapy diseases of Jianpi Jiedu Recipe (JPJDR) based on network pharmacology and bioinformatics technology, and verify the biological function of some active compounds by cytology experiments. Methods: The online databases including TCMSP, TCMID, Cancer HSP, TCM-PTD, TCM Database@Taiwan and DrugBank were applied to screen the active compounds and the potential drug targets of JPJDR. Cytoscape 3.3 software was executed to construct the network between active compounds and drug targets. DAVID database was used to probe the effective diseases and analyze the involved KEGG pathways according to the predicted targets corresponding to JPJDR. Results: According to the rules of oral bioavailability (OB)>30% and drug-likeness (DL)>0.18, 58 of 513 effective compounds in JPJDR were screened out, as well as the corresponding 437 potential drug targets. By the analysis of DAVID database, all these key targets were associated closely with the occurrence and development of metabolic disorders and cancers, and all the targets were closely correlated with the pathways in cancer. Further analysis demonstrated that, there were a lot of effective compounds in JPJDR, such as Quercetin, Formononetin, Stigmasterol, Diosgenin,β-sitsterol, Oxymatrine, Kaempferol, Isorhamnetin and Ampelopsis. The results of cell proliferation experiments further showed that, among the selected nine key traditional Chinese medicine compounds, only Ampelopsis can dose-dependently inhibit the proliferation of colorectal cancer cells. Conclusions: Through network pharmacology analysis, we found that JPJDR contains many effective compounds which may directly target to the cancer-related proteins. 9 compounds were the major active compounds with high degrees of targets. Among the 9 screened compounds, Ampelopsis was validated for its inhibitory effect on the proliferation of colorectal cancer cells using CCK-8 assay. Network pharmacology is an effective approach to explore the functional mechanism of formula.
文摘Objective To predict the main bioactive components and potential mechanisms of Yiqifumai formula on heart failure by network pharmacology.Methods The bioactive compounds of Yiqifumai formula were screened by TCMSP database.The target genes of heart failure were obtained by entering PharmMapper and GeneCards database.R 3.6.3 was used to intercept intersection network for candidate targets.The network of“drug-compound-target-disease”was established via Cytoscape 3.7.2 and STRING platform.The DAVID database was used for GO enrichment analysis and KEGG pathway based on the candidate targets.Results Eleven key compounds(such as Schizandrin C,Gomisin G,ginsenoside rh2,Ruscogenin etc.,),426 non-repeated targets and 382 heart failure targets were obtained from Yiqifumai formula.There were 565 GO items(P<0.05),among which 412 were biological process(BP)items,63 were cell components(CC)items,and 93 were molecular function(MF)items.One hundred and seventeen signal pathways were enriched by KEGG pathway(P<0.05).Conclusion The bioactive compounds in Yiqifumai formula can play the“multi-target”role of enhancing resistance and eliminating pathogenic factors via regulation of angiogenesis and immune in the treatment of heart failure.
文摘The purpose of this project is used for exploring the mechanism of Callistephus chinensis in the treatment of diabetes by network pharmacology and molecular docking methods.The target of Callistephus chinensis was obtained from SwissTargetPrediction database,while the target related to diabetes was obtained from GeneCards and OMIM databases.The target was added in String database to build the protein interaction network.GO biological process enrichment analysis and KEGG pathway enrichment analysis were carried out by Metascape software,then the target-pathway network was constructed.Molecular docking was carried out in Discovery Studio 2016 Client software to verify the binding force of Callistephus chinensis flavonoid compounds with key targets.In this study,10 potential active components were selected from the flavonoid monomer compounds of Callistephus chinensis.1847 biological processes(BP),126 cell compositions(CC)and 256 molecular functions(MF)were obtained by GO enrichment analysis;a total of 194 pathways were involved in KEGG enrichment analysis of 192 cross targets.Network analysis showed that quercetin was the main active component of flavonoids in the treatment of diabetes,AKT1,TNF,VEGFA,EGFR,SRC and other related signals were in relation to the treatment of diabetes.This study showed that Callistephus chinensis flavonoid compounds play a role in the treatment of diabetes by regulating multi-target and multi-pathway.
文摘Objective:Although Compound Qingdai Capsule(CQC)successfully treats psoriasis,the exact mechanism remains unclear.Our research used network pharmacology to investigate the molecular mechanism of CQC in treating psoriasis.Methods:The Traditional Chinese Medicine Systems Pharmacology platform was used to screen the bioactive chemical elements and identify gene targets,and the ingredient-target network was visualized by Cytoscape software.Genes associated with psoriasis were found in the Gene Expression Omnibus database.The protein-protein interaction network was created using STRING and Cytoscape,and the hub genes were identified using MCODE and topological analysis.Gene ontology and Kyoto encyclopedia of genes and genomes analyses were applied to obtain hub genes’biological processes and signaling pathways.Subsequently,the ingredient-target-pathway-disease network was visualized by Cytoscape.Results:Finally,an active ingredient-target network of CQC containing 130 active ingredients and 213 targets was built.Conclusion:The top 3 bioactive components were identified as quercetin,luteolin,and kaempferol,and the top 5 hub genes were identified as IL1B,CXCL8,STAT3,MMP9,and HMOX1.The critical pathways of CQC treatment in psoriasis were AGE-RAGE signaling,IL-17 signaling,TNF signaling,Fluid shear stress and atherosclerosis,and Toll-like receptor signaling pathway.Molecular docking confirmed a robust binding affinity between the main active ingredients of CQC with the hub target proteins.On this basis,additional animal or cellular research might be undertaken to investigate the targets and mechanisms of CQC treatment in psoriasis.
基金Project supported by National Training Program of Innovation and Entrepreneurship for Undergraduates(202310163020,S202310163079).
文摘The objective of this work was to investigate the mechanism of action of Balanophora involucrata polyphenolic compounds in the treatment of myocardial injury.In the present study,Balanophora involucrata was extracted by refluxing 75%of ethanol.The obtained extract was extracted with petroleum ether,ethyl acetate and n-butanol respectively.And the ethyl acetate layer was separated.The extract was prepared by silica gel column chromatography,sephadex LH-20 elution and thin layer chromatography.After that,the Swiss target prediction database was utilized to obtain the targets of Balanophora involucrata,and the Genecards,OMIM and TTD databases were used to predict and screen the targets of Balanophora involucrata for the treatment of myocardial injury.The active ingredient-target network was constructed using Cytoscape software,and the PPI network was mapped using String database and Cytoscape software.GO bioprocess enrichment analysis and KEGG pathway enrichment analysis were performed by Metascape software to predict the mechanism of action.Molecular docking was performed in Discovery Studio 2016 client software to verify the binding of Balanophora involucrata polyphenols to key targets.In this study,six polyphenolic compounds were isolated from Balanophora involucrata.By GO enrichment analysis,1614 biological processes(BP),127 cellular compositions(CC),and 215 molecular functions(MF)were obtained;a total of 155 cross-targets were involved in the KEGG enrichment analysis.The PPI network showed that quercetin was the main active component of polyphenolic compounds against myocardial injury and that AKT1,EGFR,STAT3,SRC,ESR1,MMP9,HSP90AA1 and other related signals were associated with myocardial injury treatment.Finally,the multi-component-multi-target-multi-pathway action of Balanophora involucrata was concluded,which provided new ideas and methods for further research on the mechanism of action of Balanophora involucrata in myocardial injury.
基金This work was funded by the Science and Technology Research Project of Jiangxi Provincial Education Department[GJJ190805&GJJ211507]Jiangxi Provincial Natural Science Foundation[20232BAB215062&20202BABL216081]+1 种基金University-Level Scientific Research Projects of Gannan Medical University[QD201913&QD202128]and the Jiangxi Provincial College Students Innovation and Entrepreneurship Training Programs[S202210413028&S202310413031].
文摘Background:Lotus seedpod(Receptaculum Nelumbinis)is the abundant by-products produced during lotus seed processing,and the sources are usually considered to be wastes and are abandoned outdoors or incinerated.This study aims at predicting its bioactive compounds and cancer-related molecular targets against six cancers,including lung cancer,gastric cancer,liver cancer,breast cancer,ovarian cancer and cervical cancer.Methods:Network pharmacology and molecular docking methods were performed.Results:Network pharmacology results indicated that 14 core compounds(liensinine,tetrandrine,lysicamine,tricin,sanleng acid,cireneol G,ricinoleic acid,linolenic acid,5,7-dihydroxycoumarin,apigenin,luteolin,morin,quercetin and isorhamnetin)and 10 core targets(AKT1,ESR1,HSP90AA1,JUN,MAPK1,MAPK3,PIK3CA,PIK3R1,SRC and STAT3)were screened for lotus seedpod against the six cancers.Molecular docking analysis suggested that the binding abilities between the core compounds and the core targets were mostly strong.GO analysis revealed that the intersected targets between the bioactive compounds of lotus seedpod and the six cancers were significantly related to biological processes,cell compositions and molecular functions.KEGG analysis showed that PI3K-Akt,TNF,Ras,MAPK,HIF-1 and C-type lectin receptor signaling pathways were notably involved in the anti-cancer activities of lotus seedpod against the six cancers.Conclusions:14 core compounds and 10 core targets were screened for lotus seedpod against lung cancer,gastric cancer,liver cancer,breast cancer,ovarian cancer and cervical cancer.This study supports the application of lotus seedpod in treating cancers,and promotes the recycling and the high-value utilization.
基金The project is jointly suupported by the school construction project of the State Administration of traditional Chinese medicine(LPGZS22012-11).
文摘Background:Platform for prediction and analysis of Chinese medicine against coronavirus disease 2019(TCMAntiCOVID-19 V1.0)was used to explore the active ingredients,key targets and mechanisms of the compound coronavirus disease 2019(COVID-19),It will provide a reference for the clinical application of this prescription as a broad-spectrum agent in the prevention and treatment of pneumonia.It will also win valuable time for finding symptomatic Chinese medicine prescriptions and vaccine research and development.Methods:Set Banxia Tianma Baizhu decoction as the negative control.Qingfei Paidu decoction as the positive control,and use TCMAntiCOVID-19 V1.0 platform to predict the potential efficacy of compound Shuanghuanglian.We used the quantitative evaluation algorithm of multi-target drugs for the network disturbance of disease,by comparing the changes of network topological characteristics before and after drug intervention,and using the disturbance rate to evaluate the drug’s dryness for disease prediction.Using batman-TCM,the credibility card value of the target sets 20,then the target of traditional Chinese medicine composition is predicted,the heterogeneous network of traditional Chinese medicine composition-drug target-disease target is established.The interaction of related network is realized by JavaScript Visualization is realized,and cycloscape is edited.The average connectivity,the average shortest path length,the centrality of connectivity and the centrality of network compactness are calculated by using R’s iGraph package,and nulldistribution is used as the overall distribution to correct the disturbance rate of drugs to the real network,so as to evaluate the stability of network topology and explore its mechanism.Results:The key targets of COVID-19 were Aif1,Ccl2,Cdc20,Cxcl13,Fcer1g,Ido1,Ifng,Il10,Il1rnIl6,Ncf4,Ptger4,Spi1,Tnf,Xcl1;after the intervention,the average connectivity,the average shortest path length,the network connectivity centrality and the network tightness centrality were(2.31e+1),(2.41e+0),(6.21e−1),(1.68e−2)respectively;the total scores of network stability evaluation of drug intervention diseases were 18.29,12.59 and 19.10 respectively.Conclusion:Compound Shuanghuanglian can effectively break the stability of the disease network of COVID-19,and the overall effect of prevention and treatment of COVID-19 is close to that of the positive control Qingfei Paidu decoction,which is significantly better than that of the negative control Banxia Tianma Baizhu decoction.That is because compound Shuanghuanglian mainly acts on Aif1,Ccl2,Cdc20,Cxcl13,Fcer1g and other key targets.Compound Shuanghuanglian plays important role of inhibiting the inflammatory response of patients with COVID-19 and alleviating lung injury,so as to achieve the purpose of treating COVID-19.At the same time,in the initial stage of COVID-19 and other sudden infectious pneumoniausing compound Shuanghuanglian can win valuable time before finding symptomatic Chinese medicine prescription and vaccine research.
