The hydrogen ion implantation process in Smart-Cut technology is investigated in the present paper using molecular dynamics（MD） simulations.This work focuses on the effects of the implantation energy,dose of hydroge...The hydrogen ion implantation process in Smart-Cut technology is investigated in the present paper using molecular dynamics（MD） simulations.This work focuses on the effects of the implantation energy,dose of hydrogen ions and implantation temperature on the distribution of hydrogen ions and defect rate induced by ion implantation.Numerical analysis shows that implanted hydrogen ions follow an approximate Gaussian distribution which mainly depends on the implantation energy and is independent of the hydrogen ion dose and implantation temperature.By introducing a new parameter of defect rate,the influence of the processing parameters on defect rate is also quantitatively examined.展开更多
IBC Advanced Technologies' Molecular Recognition Technology(MRT) products,trade named SuperLig,selectively and rapidly bind with target metal ions to remove them from solution.The MRT process can produce a high pu...IBC Advanced Technologies' Molecular Recognition Technology(MRT) products,trade named SuperLig,selectively and rapidly bind with target metal ions to remove them from solution.The MRT process can produce a high purity separation product of maximum added value at low cost.In this paper,applications of MRT in the precious metals industry,including selective commercial separations involving Au,Pd,Pt,Rh,and Ru,are described and discussed.Application of MRT to the analytical determination of precious metals is presented.Potential use of MRT in recovering precious metals from end-of-life(EOL) products is discussed.展开更多
Objective:Use network pharmacology to explore the anti-COVID-19 mechanism of Huashi Baidu Recipe,supplemented by molecular docking verification.Methods:Thorugh databases such as TCMSP,GeneCard,String,and software such...Objective:Use network pharmacology to explore the anti-COVID-19 mechanism of Huashi Baidu Recipe,supplemented by molecular docking verification.Methods:Thorugh databases such as TCMSP,GeneCard,String,and software such as Cytoscape,AutoDockVina,network relationships was established,and the binding ability of active ingredients and targets is calculated through molecular docking,and biological function enrichment analysis was conducted.Result:The ingredients in Huashi Baidu Recipe that had strong affinity with SARS-CoV-23CL hydrolase(3CLpro)and angiotensin converting enzyme 2(ACE2)receptors include Quercetin,Baicalein,Astragaloside IV,Wogonin and other ingredients;25 active ingredients which obtained by screening had strong affinity with targets such as IL6,IL1B,NOS2 and CCL2.The biological function enrichment analysis mainly focused on Th17,Th1 and Th2 cell differentiation,NF-κB,MAPK,TNF,IL-17signaling pathway,etc.Conclusion:The active ingredients of Huashi Baidu Recipe may inhibit the infection and replication of SARS-CoV-2 virus,regulate RAS system’balance,inhibit excessive immune inflammatory response,and prevent inflammatory storm from appearing to fight COVID-19.展开更多
[Objectives]The action mechanism of Tingli Dazao Xiefei Decoction in the treatment of COPD was explored by the network pharmacology and molecular docking technology.[Methods]The TCMSP database was used to perform acti...[Objectives]The action mechanism of Tingli Dazao Xiefei Decoction in the treatment of COPD was explored by the network pharmacology and molecular docking technology.[Methods]The TCMSP database was used to perform active ingredient screening and target prediction on Chinese medicines contained in Tingli Dazao Xiefei Decoction,and COPD-related targets were searched through disease databases.Common targets of Tingli Dazao Xiefei Decoction and COPD were imported into Metascape database for GO analysis and KEGG pathway enrichment analysis.The STRING database was used to perform PPI analysis on common targets,and core targets were screened through the Cytoscape software.The Pymol,AutoDockTools,Vina and other software were used for molecular docking of some core targets and ingredients.[Results]From Tingli Dazao Xiefei Decoction,26 active ingredients which shared 211 common targets and 22 core targets with COPD,were screened out.Enrichment analysis revealed a total of 1892 biological processes,78 cell components,152 molecular functions,and 164 signal paths.The molecular docking of part of the core targets and corresponding ingredients obtained better results.[Conclusions]Tingli Dazao Xiefei Decoction treats COPD through multiple targets and multiple pathways,revealing its mechanism for treating COPD.展开更多
[Objectives]To explore the potential mechanism of Danggui Buxue Decoction in treating the iron deficiency anemia(IDA)based on network pharmacology and molecular docking technology.[Methods]The active components and ta...[Objectives]To explore the potential mechanism of Danggui Buxue Decoction in treating the iron deficiency anemia(IDA)based on network pharmacology and molecular docking technology.[Methods]The active components and target proteins of Danggui Buxue Decoction were searched in databases such as TCMSP,OMIM,GeneCards,Drugbank,String,Metascape,etc.,and the target proteins shared with IDA were screened out,and the information about the signal pathways and biological functions of these target proteins was obtained.[Results]17 active components of Danggui Buxue Decoction and 24 potential targets for the treatment of IDA were obtained.With the aid of String database and Cytoscape software,the protein interaction network was obtained and the network topology analysis was performed.Four potential core targets with higher scores were obtained,namely F2,NOS2,NOS3,and PPARG.Using the Metascape database,GO function enrichment analysis and KEGG pathway enrichment analysis were performed on the potential targets of Danggui Buxue Decoction in the treatment of IDA,and the important biological processes,cell composition,molecular functions and signal pathways related to the target were screened through the R language.The results show that biological processes are related to positive regulation of growth,cell composition is related to membrane microdomain,and molecular functions are related to oxidoreductase activity.The signal pathways involved are mainly AGE-RAGE signal pathway,TNF signal pathway and IL-17 signal pathway.Finally,the molecular docking results confirmed that the active components of Danggui Buxue Decoction have a good binding ability with the target.[Conclusions]Danggui Buxue Decoction treats the IDA through multiple components,multiple targets,multiple signal pathways,and multiple biological functions.展开更多
Objective:To study the mechanism of action of Xiayuxue Tang in treating hepatic fibrosis by combining GEO data mining,network pharmacology,and molecular docking technology,and provide new research directions for the t...Objective:To study the mechanism of action of Xiayuxue Tang in treating hepatic fibrosis by combining GEO data mining,network pharmacology,and molecular docking technology,and provide new research directions for the treatment of hepatic fibrosis.Method:Utilizing multiple databases,we aim to identify the relevant targets of various components in Xiayuxue Tang and their associations with hepatic fibrosis.After pinpointing the key targets through interaction analysis,we will construct both the compound-target network and the protein interaction network for Xiayuxue Tang.Conclusively,we will conduct GO and KEGG enrichment analyses on these key targets,followed by molecular docking verification.Result:Through mining the GEO database,171 related targets were identified.When combined with other databases,a total of 2,343 hepatic fibrosis-related targets were obtained.Xiayuxue Tang comprises 82 related components,which include 26 active components from rhubarb,1 from ground beetle worm,46 from peach kernels,with a total of 314 predicted targets.The GO enrichment analysis revealed 748 biological processes,32 cellular components,and 73 molecular functions,while the KEGG enrichment analysis identified 222 pathways.Molecular docking verification confirmed that effective compounds can bind stably to key proteins,exhibiting strong binding activity.This underscores the potential efficacy of Xiayuxue Tang in addressing hepatic fibrosis.Conclusion:Xiayuxue Tang exerts regulatory effects on hepatic fibrosis through different targets and pathways,suggesting that the herbal compound has the characteristics of multiple pathways and targets.展开更多
Some advantages of Chinese herbal medicine are incomparable to those of chemical synthetic medicine. Traditional Chinese herbal medicine all has natural extracts, and its stability and toxic and side effects are much ...Some advantages of Chinese herbal medicine are incomparable to those of chemical synthetic medicine. Traditional Chinese herbal medicine all has natural extracts, and its stability and toxic and side effects are much better than those of chemical synthetic medicine. With the rapid development of various industries in our country, people pay more attention to the health of the body. Now people are relying more and more on natural chemicals instead of synthetic chemicals. They all hope to develop safer and more effective alternative drugs to reduce diseases related to products. Therefore, in the process of new drug development, the advantages of traditional Chinese medicine have been paid more and more attention. However, the key to the development of the traditional Chinese medicine industry facing the huge challenge of industrialization lies in the fact that the basic research on open new products and drugs is relatively backward due to the low level of drugs, quality control and prescription proportioning, packaging and other aspects. Due to the restrictions on heavy metals and pesticide residues in the current international market, the development of Chinese medicine related industries is facing a severe test. The key to the industrialization of traditional Chinese medicine is to extract the active ingredients in traditional Chinese medicine and modernize its preparation process. Molecular distillation technology is applied to the extraction and separation stage of the active components of traditional Chinese medicine, especially the separation of the volatile components of traditional Chinese medicine, and the effect is relatively good.展开更多
Objective:To explore the molecular mechanism and action pathways of Wumei Pill in the treatment of autoimmune hepatitis(AIH)using network pharmacology and molecular docking methods.Methods:The active components and ta...Objective:To explore the molecular mechanism and action pathways of Wumei Pill in the treatment of autoimmune hepatitis(AIH)using network pharmacology and molecular docking methods.Methods:The active components and targets of Wumei Pill,as well as AIH-related disease targets,were screened through the TCMSP,GeneCards,OMIM,and Disgenet databases.Cytoscape 3.9.1 was used to construct a series of topological networks,followed by Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis and Gene Ontology(GO)enrichment analysis.Molecular docking and visualization were performed using AutoDockTools 1.5.7 and PyMOL 2.4.0.Results:A total of 124 active components of Wumei Pill,877 drug targets,1130 disease targets,and 64 overlapping targets were obtained.GO enrichment analysis yielded 82 biological processes,4 cellular components,and 19 molecular functions.KEGG pathway enrichment analysis identified 21 signaling pathways.Conclusion:Wumei Pill can act on targets such as Tumor Necrosis Factor(TNF),Caspase 3(CASP3),C-X-C Motif Chemokine Ligand 8(CXCL8),Nuclear Factor Kappa B Subunit 1(NFKB1),and Transforming Growth Factor Beta 1(TGFB1)through active components including girinimbine and(R)-tetrahydroberberine.It further regulates inflammation and apoptosis-related pathways such as tumorrelated signaling pathways and Th17 cell differentiation pathway to treat AIH.This study provides a theoretical basis for in-depth research on the mechanism of Wumei Pill in the treatment of AIH and the development of therapeutic drugs.展开更多
Objective:To explore the mechanism and active components of Radix et Rhizoma Rhei in the treatment of Alzheimer's disease(AD)based on molecular docking.Methods:22 major components of Radix et Rhizoma Rhei were scr...Objective:To explore the mechanism and active components of Radix et Rhizoma Rhei in the treatment of Alzheimer's disease(AD)based on molecular docking.Methods:22 major components of Radix et Rhizoma Rhei were screened from TCMSP and related literatures,which docked with the key targets of NLRP3/Caspase-1/GSDMD signaling pathway.NLRP3,Caspase-1,GSDMD inhibitors MCC950,ML132 and LDC7559 were used as positive control to analyze the docking results.Results:The docking results showed that the main components of Radix et Rhizoma Rhei had different degrees of binding with NLRP3,Caspase-1 and GSDMD targets,and the potential active components were mutanochrome and physciondiglucoside.Conclusion:Molecular docking predicts that the main components of Radix et Rhizoma Rhei may act on NLRP3/Caspase-1/GSDMD signaling pathway,and the active components may be mutanochrome and physciondiglucoside,which provides theoretical basis for revealing the anti-inflammatory mechanism and active components of Radix et Rhizoma Rhei in the treatment of AD.展开更多
Camellia oleifera is an important woody oil tree species unique to China.It is known as the world s four major woody oil crops along with olive,oil palm and coconut.It is known as the‘king of oil’because of its high...Camellia oleifera is an important woody oil tree species unique to China.It is known as the world s four major woody oil crops along with olive,oil palm and coconut.It is known as the‘king of oil’because of its high oil content.With the increase of people's attention to the yield of Camellia oleifera,its high yield has become the focus.In traditional breeding model,judgment is performed by phenotypic traits,but this method is single and easily affected by the environment,and can no longer meet the demand.In contrast,molecular marker breeding is not affected by the environment,and is stable and efficient and capable of accurately mapping target genes,so it has attracted much attention.In this paper,the research progress on C.oleifera germplasm resources diversity,DNA fingerprinting construction,genetic linkage map construction and QTL mapping was summarized,and the application of SSR molecular marker technique combined with association analysis in C.oleifera breeding in recent years was discussed,in order to provide new ideas for high-yield breeding of C.oleifera.展开更多
Background:Risk substances in cosmetics have long been associated with adverse reactions.However,as risk substances become more concealed and diversified,conventional targeted analysis methods are no longer sufficient...Background:Risk substances in cosmetics have long been associated with adverse reactions.However,as risk substances become more concealed and diversified,conventional targeted analysis methods are no longer sufficient to meet regulatory requirements.Objective:To construct a rapid and effective non-targeted screening method for the identification of risk substances,and to provide a high-throughput method for toxicity assessment.Methods:Molecular networking was utilized for the non-targeted screening of risk substances in facial skincare products,and the toxicity of these risk substances was evaluated through molecular docking and quantitative structure-activity relationship(QSAR)models.Results:Through molecular networking,we identified seven known prohibited ingredients,six of which were confirmed using standard substances.In addition,17 potential risk substances were discovered within molecular clusters containing prohibited ingredients,including antibiotics,antihistamines,and phthalates,etc.Notably,chloramphenicol base and N-desmethyl chlorpheniramine exhibited stronger binding affinity to keratin 5/14 than chloramphenicol and chlorpheniramine through molecular docking,respectively.Additionally,toxicity prediction results indicated that the carcinogenicity of antibiotics presented gender differences in mice and rats,and two chlorpheniramine derivatives also showed carcinogenicity in mice.Moreover,of the 24 compounds,11 showed skin sensitization,while 14 caused skin irritation.Furthermore,half of these compounds demonstrated potential developmental toxicity,and only 4-nitrobenzenethiol was found to be mutagenic.Conclusion:In this study,we developed a visualization strategy for non-targeted screening of risk substances and a high-throughput method for initial toxicity assessment of risk substances.展开更多
Background:To explore the potential mechanism of thermal moxibustion in the treatment of i schemic strok e by using the method of network pharmacology and to partially explain the mechanism of acupoint meridian qi sen...Background:To explore the potential mechanism of thermal moxibustion in the treatment of i schemic strok e by using the method of network pharmacology and to partially explain the mechanism of acupoint meridian qi sense transmission.Methods:In this project,a training set was formed by researching the intersection of the reported components of M ugwort leaves that entered the blood after combustion and obtained the targets of heat-sensitive moxibustion meridian qi sensing and thermal effect by querying the literature.The Encyclopedia of Tr ad itional Chinese Medicine is used to search and screen the highly active chemical constituents of Artemisia argyi to predict potential targets;search i schemic strok e-related targets through GeneCards,O nline Mendelian Inheritance in Man,Drugbank databases.Gene Oncology functional analysis and Kyoto Encyclopedia of Genes and Genomes signaling pathway enrichment analysis were performed on the potential targets of the blood components of Artemisia argyi and molecular docking simulated the binding activity of key candidate active components and core genes.Results:192 ischemic stroke disease targets with r elevance score greater than 10 were screened out for analysis.Through the database Encyclopedia of Tr ad itional Chinese Medicine query of the action targets(243)of Mugwort leaves and the intersection of heat-sensitive moxibustion effect targets and ischemic stroke-related targets,a Venn diagram was drawn and a total of 17 were obtained.Finally,the effective components of Mugwort leaves into the blood were screened out.Five main volatile components were molecularly docked with 17 targets and 9 targets of acupoint meridian gas sensing/thermal effect.The docking results showed that the main volatile components showed good affinities for binding to key targets,respectively.Conclusion:Using the characteristics of“multi-component-multi-target-multi-pathway”of traditional Chinese medicine,the potential mechanism of action of Artemisia argyi in the treatment of i schemic strok e is explored,which provides a certain basis for the follow-up scientific research and clinical application of Artemisia argyi in the treatment of IS.展开更多
IBC Advanced Technologies’ Molecular Recognition Technology(MRT) SuperLig products selectively and rapidly bind with target species enabling their selective removal from solutions.The MRT process can produce a high p...IBC Advanced Technologies’ Molecular Recognition Technology(MRT) SuperLig products selectively and rapidly bind with target species enabling their selective removal from solutions.The MRT process can produce a high purity separation product of maximum added value at a competitive cost.SuperLig products have high selectivity for many target species which can include metal ions,anions,and neutral molecules.In operation,the SuperLig product is first placed in a packed column.A solution containing a mixture of the target species and other chemical species is then passed through the column.The target species is removed selectively by the SuperLig product,the column is washed to remove residual feed solution,and the target species is recovered by a minimal quantity of eluent.The result is a pure and concentrated species that can be kept for its value or disposed of safely.The process is environmentally and ecologically friendly with no organic solvents being used.This paper provides a review of some examples of applications of MRT to separations of interest to the Chinese metallurgical industry.Included are several applications of MRT,including Pd separations from Pt metal refinery streams and low-grade spent catalyst wastes,Rh recovery from spent auto catalyst and other feeds,Re removal from selected impurity ions,Cd removal from Co electrolyte,Bi removal from Cu electrolyte,In and Ge separations from difficult matrices,and removal of bivalent first transition series and other metal ions from acid mine drainage(Berkeley Pit,Montana).Finally,the potential application of MRT to separations involving the recovery of rare earth metals and Li from low-level waste solutions and end-of-life products is discussed.展开更多
In this work,the quercetin imprinted core-shell microspheres were prepared using silica surface imprinting technique.A simple sol-gel procedure was used for the synthesis of the imprinted materials with 3-aminopropylt...In this work,the quercetin imprinted core-shell microspheres were prepared using silica surface imprinting technique.A simple sol-gel procedure was used for the synthesis of the imprinted materials with 3-aminopropyltriethoxysilane as functional monomer and tetraethyl orthosilicate as crosslinker.The SEM images indicated that the MIPs shell was successfully grafted onto the silica surface.The characteristics of the molecularly imprinted polymers such as capacity,selectivity and absorption dynamic were investigated by rebinding experiments.The results showed that the prepared MIPs had good imprinting effect and adsorption amount of quercetin.展开更多
The gene encoding the heavy- and light-chain Fv regions of monoclonal antibody PS-9, which recognizes a cancer-associated antigen S-Tn on the most adenocarcinoma, was cloned by PCR techniques. The light and heavy chai...The gene encoding the heavy- and light-chain Fv regions of monoclonal antibody PS-9, which recognizes a cancer-associated antigen S-Tn on the most adenocarcinoma, was cloned by PCR techniques. The light and heavy chains were connected by a flexible linker to form a single chain variable fragment (ScFv) gene with 720 bp, which was in turn fused to pCANTAB 5 phage. The single chain Fv was expressed as fusion protein displayed on the phage surface. The phagemid is used to transform competent E. Coli TG1 cells, then infected with M13K07 helper phage to rescue the phagemid and antibody ScFv gene. All randomized 12 clones were shown reacting with colon cancer cell line Ls174t, which expresses S-Tn antigen. The recombinant phage has been infected E. Coli HB2151 cells to produce soluble antibody, which can be used for immunodetection and immunotherapy for cancer.展开更多
Background:Shengxuebao mixture(SXBM)is a novel herbal drug approved by China State Food and Drug Administration for the treatment of Leukopenia and iron deficiency anemia caused by radiotherapy and chemotherapy.Method...Background:Shengxuebao mixture(SXBM)is a novel herbal drug approved by China State Food and Drug Administration for the treatment of Leukopenia and iron deficiency anemia caused by radiotherapy and chemotherapy.Methods:To explore the mechanism of SXBM in treating blood deficiency syndrome(BDS).Firstly,network pharmacology and in vivo experiments were used to screen candidate targets and important signaling pathways of SXBM,GO functional enrichment and KEGG pathway analysis were performed.Secondly,a BDS rat model was established to verify the results of the analysis of network pharmacological enrichment.Histopathology and routine peripheral blood examination were observed.The expressions of tumor necrosis factor-α,interleukin(IL)-6,HIF-1αand NF-κB were detected by Western blot,and the expressions of IL-6,IL-1βwere detected by ELISA.Results:62 bioactive components,66 potential targets and 131 signaling pathways of BDS were successfully identified by network pharmacology.Molecular docking simulation techniques showed that key targets tumor necrosis factor-α,IL-6,IL-1βcan dock well with crucial components,and the BDS-related signaling pathways HIF-1 and JAK-STAT play a vital role.The combined model experiment of acetylphenylhydrazine and cyclophosphamide showed that the model group had obvious blood deficiency,and the histopathology and blood routine were effectively restored after administration.Our findings indicate that SXBM’s therapeutic effect on BDS primarily involves the mediation of the HIF-1α/NF-κB signaling pathway and the regulation of hematopoietic factor expression.Conclusion:This study not only affirmed the protective properties of SXBM against BDS but also provided insights into a potential mechanism for blood replenishment in the treatment of BDS using SXBM.展开更多
The hybridization chain reaction(HCR)is a widely used nucleic acid amplification technique that is essential for gene expression analysis and disease diagnosis.Despite its inherent stability,traditional HCR often suff...The hybridization chain reaction(HCR)is a widely used nucleic acid amplification technique that is essential for gene expression analysis and disease diagnosis.Despite its inherent stability,traditional HCR often suffers from low detection efficiency,which necessitates the use of supplementary molecular technologies to enhance its performance for detecting trace samples.Drawing insights from confinement theory,we have proposed a novel cruciform DNA scaffold-based HCR reaction system(C-HCR).In our approach,the DNA cruciform is assembled with the initiating probes of the HCR reaction through specific binding between adenine-rich and thymine-rich regions.This assembly with derived chains does not interfere with the HCR process.When a target is present,traditional HCR reactions yield long-chain linear products.However,the incorporation of the DNA cruciform in C-HCR leads to the formation of network-like products,which create favorable conditions for efficient molecular collisions and,in turn,promote high detection efficiency within the system.We utilized miR-21 and miR-27a as model targets to validate our design concept.Our results revealed that the miRNA-specific HCR system for miR-21 and miR-27a achieved significant increases in detection efficiency of 27.8%and 50%,respectively,demonstrating the feasibility and versatility of our design.This study offers a new strategy for enzyme-free amplification systems.展开更多
γ-Polyglutamic acid(γ-PGA)is a kind of polymer material with good biocompatibility and degradability,which is widely used in food,medicine,environmental protection,cosmetics and agriculture.Asγ-PGA is produced by m...γ-Polyglutamic acid(γ-PGA)is a kind of polymer material with good biocompatibility and degradability,which is widely used in food,medicine,environmental protection,cosmetics and agriculture.Asγ-PGA is produced by microbial fermentation,its separation,purification and quantitative detection are very important.In this study,the separation methods such as organic solvent precipitation,copper salt precipitation and membrane separation precipitation were mainly discussed,and the quantitative determination methods such as spectrophotometer,enzyme method and viscosity method ofγ-PGA were discussed and compared.Furthermore,Molecular imprinting as a new method for the separation ofγ-PGA has also been analyzed and discussed in order to provide a reference for the separation and purification ofγ-PGA.展开更多
基金Project supported by the National Natural Science Foundation of China(No.11372261)the Excellent Young Scientists Supporting Project of Science and Technology Department of Sichuan Province(No.2013JQ0030)+3 种基金the Supporting Project of Department of Education of Sichuan Province(No.2014zd3132)the Opening Project of Key Laboratory of Testing Technology for Manufacturing Process,Southwest University of Science and Technology-Ministry of Education(No.12zxzk02)the Fund of Doctoral Research of Southwest University of Science and Technology(No.12zx7106)the Postgraduate Innovation Fund Project of Southwest University of Science and Technology(No.14ycxjj0121)
文摘The hydrogen ion implantation process in Smart-Cut technology is investigated in the present paper using molecular dynamics（MD） simulations.This work focuses on the effects of the implantation energy,dose of hydrogen ions and implantation temperature on the distribution of hydrogen ions and defect rate induced by ion implantation.Numerical analysis shows that implanted hydrogen ions follow an approximate Gaussian distribution which mainly depends on the implantation energy and is independent of the hydrogen ion dose and implantation temperature.By introducing a new parameter of defect rate,the influence of the processing parameters on defect rate is also quantitatively examined.
文摘IBC Advanced Technologies' Molecular Recognition Technology(MRT) products,trade named SuperLig,selectively and rapidly bind with target metal ions to remove them from solution.The MRT process can produce a high purity separation product of maximum added value at low cost.In this paper,applications of MRT in the precious metals industry,including selective commercial separations involving Au,Pd,Pt,Rh,and Ru,are described and discussed.Application of MRT to the analytical determination of precious metals is presented.Potential use of MRT in recovering precious metals from end-of-life(EOL) products is discussed.
基金National Natural Science Foundation of China(No.81273662,81473592)。
文摘Objective:Use network pharmacology to explore the anti-COVID-19 mechanism of Huashi Baidu Recipe,supplemented by molecular docking verification.Methods:Thorugh databases such as TCMSP,GeneCard,String,and software such as Cytoscape,AutoDockVina,network relationships was established,and the binding ability of active ingredients and targets is calculated through molecular docking,and biological function enrichment analysis was conducted.Result:The ingredients in Huashi Baidu Recipe that had strong affinity with SARS-CoV-23CL hydrolase(3CLpro)and angiotensin converting enzyme 2(ACE2)receptors include Quercetin,Baicalein,Astragaloside IV,Wogonin and other ingredients;25 active ingredients which obtained by screening had strong affinity with targets such as IL6,IL1B,NOS2 and CCL2.The biological function enrichment analysis mainly focused on Th17,Th1 and Th2 cell differentiation,NF-κB,MAPK,TNF,IL-17signaling pathway,etc.Conclusion:The active ingredients of Huashi Baidu Recipe may inhibit the infection and replication of SARS-CoV-2 virus,regulate RAS system’balance,inhibit excessive immune inflammatory response,and prevent inflammatory storm from appearing to fight COVID-19.
文摘[Objectives]The action mechanism of Tingli Dazao Xiefei Decoction in the treatment of COPD was explored by the network pharmacology and molecular docking technology.[Methods]The TCMSP database was used to perform active ingredient screening and target prediction on Chinese medicines contained in Tingli Dazao Xiefei Decoction,and COPD-related targets were searched through disease databases.Common targets of Tingli Dazao Xiefei Decoction and COPD were imported into Metascape database for GO analysis and KEGG pathway enrichment analysis.The STRING database was used to perform PPI analysis on common targets,and core targets were screened through the Cytoscape software.The Pymol,AutoDockTools,Vina and other software were used for molecular docking of some core targets and ingredients.[Results]From Tingli Dazao Xiefei Decoction,26 active ingredients which shared 211 common targets and 22 core targets with COPD,were screened out.Enrichment analysis revealed a total of 1892 biological processes,78 cell components,152 molecular functions,and 164 signal paths.The molecular docking of part of the core targets and corresponding ingredients obtained better results.[Conclusions]Tingli Dazao Xiefei Decoction treats COPD through multiple targets and multiple pathways,revealing its mechanism for treating COPD.
文摘[Objectives]To explore the potential mechanism of Danggui Buxue Decoction in treating the iron deficiency anemia(IDA)based on network pharmacology and molecular docking technology.[Methods]The active components and target proteins of Danggui Buxue Decoction were searched in databases such as TCMSP,OMIM,GeneCards,Drugbank,String,Metascape,etc.,and the target proteins shared with IDA were screened out,and the information about the signal pathways and biological functions of these target proteins was obtained.[Results]17 active components of Danggui Buxue Decoction and 24 potential targets for the treatment of IDA were obtained.With the aid of String database and Cytoscape software,the protein interaction network was obtained and the network topology analysis was performed.Four potential core targets with higher scores were obtained,namely F2,NOS2,NOS3,and PPARG.Using the Metascape database,GO function enrichment analysis and KEGG pathway enrichment analysis were performed on the potential targets of Danggui Buxue Decoction in the treatment of IDA,and the important biological processes,cell composition,molecular functions and signal pathways related to the target were screened through the R language.The results show that biological processes are related to positive regulation of growth,cell composition is related to membrane microdomain,and molecular functions are related to oxidoreductase activity.The signal pathways involved are mainly AGE-RAGE signal pathway,TNF signal pathway and IL-17 signal pathway.Finally,the molecular docking results confirmed that the active components of Danggui Buxue Decoction have a good binding ability with the target.[Conclusions]Danggui Buxue Decoction treats the IDA through multiple components,multiple targets,multiple signal pathways,and multiple biological functions.
基金funded by the National Natural Science Foundation of China(Grant Nos.82204755,81960751,and 81660705)the Guangxi Young and Middle-aged Teachers’Research Ability Improvement Project(Grant No.2022KY1667)+4 种基金the Guangxi Zhuangyao Pharmaceutical Key Laboratory(Grant Nos.GXZYZZ2019-1,GXZYZZ2020-07)the Guangxi Natural Science Foundation Youth Project(Grant No.2020GXNSFBA297094)the Guangxi University of Traditional Chinese Medicine School-level Project Youth Fund(Grant No.2022QN008)Faculty of Chinese Medicine Science Guangxi University of Chinese Medicine Research Project(2022MS008,2022QJ001)Faculty of Chinese Medicine Science Guangxi University of Chinese Medicine,Autonomous Region-level Innovation and Entrepreneurship Training Program for College Students(S202213643016).
文摘Objective:To study the mechanism of action of Xiayuxue Tang in treating hepatic fibrosis by combining GEO data mining,network pharmacology,and molecular docking technology,and provide new research directions for the treatment of hepatic fibrosis.Method:Utilizing multiple databases,we aim to identify the relevant targets of various components in Xiayuxue Tang and their associations with hepatic fibrosis.After pinpointing the key targets through interaction analysis,we will construct both the compound-target network and the protein interaction network for Xiayuxue Tang.Conclusively,we will conduct GO and KEGG enrichment analyses on these key targets,followed by molecular docking verification.Result:Through mining the GEO database,171 related targets were identified.When combined with other databases,a total of 2,343 hepatic fibrosis-related targets were obtained.Xiayuxue Tang comprises 82 related components,which include 26 active components from rhubarb,1 from ground beetle worm,46 from peach kernels,with a total of 314 predicted targets.The GO enrichment analysis revealed 748 biological processes,32 cellular components,and 73 molecular functions,while the KEGG enrichment analysis identified 222 pathways.Molecular docking verification confirmed that effective compounds can bind stably to key proteins,exhibiting strong binding activity.This underscores the potential efficacy of Xiayuxue Tang in addressing hepatic fibrosis.Conclusion:Xiayuxue Tang exerts regulatory effects on hepatic fibrosis through different targets and pathways,suggesting that the herbal compound has the characteristics of multiple pathways and targets.
文摘Some advantages of Chinese herbal medicine are incomparable to those of chemical synthetic medicine. Traditional Chinese herbal medicine all has natural extracts, and its stability and toxic and side effects are much better than those of chemical synthetic medicine. With the rapid development of various industries in our country, people pay more attention to the health of the body. Now people are relying more and more on natural chemicals instead of synthetic chemicals. They all hope to develop safer and more effective alternative drugs to reduce diseases related to products. Therefore, in the process of new drug development, the advantages of traditional Chinese medicine have been paid more and more attention. However, the key to the development of the traditional Chinese medicine industry facing the huge challenge of industrialization lies in the fact that the basic research on open new products and drugs is relatively backward due to the low level of drugs, quality control and prescription proportioning, packaging and other aspects. Due to the restrictions on heavy metals and pesticide residues in the current international market, the development of Chinese medicine related industries is facing a severe test. The key to the industrialization of traditional Chinese medicine is to extract the active ingredients in traditional Chinese medicine and modernize its preparation process. Molecular distillation technology is applied to the extraction and separation stage of the active components of traditional Chinese medicine, especially the separation of the volatile components of traditional Chinese medicine, and the effect is relatively good.
基金University-Level College Student Innovation and Entrepreneurship Training Program of Qiqihar Medical UniversityExploring the Mechanism of Ganjiang Huangqin Huanglian Renshen Decoction on AIH Mice Based on Network Pharmacology and In Vivo Experiments(Project No.:X202311230039)。
文摘Objective:To explore the molecular mechanism and action pathways of Wumei Pill in the treatment of autoimmune hepatitis(AIH)using network pharmacology and molecular docking methods.Methods:The active components and targets of Wumei Pill,as well as AIH-related disease targets,were screened through the TCMSP,GeneCards,OMIM,and Disgenet databases.Cytoscape 3.9.1 was used to construct a series of topological networks,followed by Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis and Gene Ontology(GO)enrichment analysis.Molecular docking and visualization were performed using AutoDockTools 1.5.7 and PyMOL 2.4.0.Results:A total of 124 active components of Wumei Pill,877 drug targets,1130 disease targets,and 64 overlapping targets were obtained.GO enrichment analysis yielded 82 biological processes,4 cellular components,and 19 molecular functions.KEGG pathway enrichment analysis identified 21 signaling pathways.Conclusion:Wumei Pill can act on targets such as Tumor Necrosis Factor(TNF),Caspase 3(CASP3),C-X-C Motif Chemokine Ligand 8(CXCL8),Nuclear Factor Kappa B Subunit 1(NFKB1),and Transforming Growth Factor Beta 1(TGFB1)through active components including girinimbine and(R)-tetrahydroberberine.It further regulates inflammation and apoptosis-related pathways such as tumorrelated signaling pathways and Th17 cell differentiation pathway to treat AIH.This study provides a theoretical basis for in-depth research on the mechanism of Wumei Pill in the treatment of AIH and the development of therapeutic drugs.
基金Overseas Visiting and Study Program for Excellent Young Backbone Talents in Anhui Universities(No.gxgwfx2020041)The National Natural Science Foundation of China(No.81873351)Graduate Science and Technology Innovation Fund project of Anhui University of Traditional Chinese Medicine(No.2020YB07)。
文摘Objective:To explore the mechanism and active components of Radix et Rhizoma Rhei in the treatment of Alzheimer's disease(AD)based on molecular docking.Methods:22 major components of Radix et Rhizoma Rhei were screened from TCMSP and related literatures,which docked with the key targets of NLRP3/Caspase-1/GSDMD signaling pathway.NLRP3,Caspase-1,GSDMD inhibitors MCC950,ML132 and LDC7559 were used as positive control to analyze the docking results.Results:The docking results showed that the main components of Radix et Rhizoma Rhei had different degrees of binding with NLRP3,Caspase-1 and GSDMD targets,and the potential active components were mutanochrome and physciondiglucoside.Conclusion:Molecular docking predicts that the main components of Radix et Rhizoma Rhei may act on NLRP3/Caspase-1/GSDMD signaling pathway,and the active components may be mutanochrome and physciondiglucoside,which provides theoretical basis for revealing the anti-inflammatory mechanism and active components of Radix et Rhizoma Rhei in the treatment of AD.
基金Supported by Hunan Provincial Research and Development Plan in Key Fields(2023NK2005)Hunan Forestry Science and Technology Innovation Project(XLKY202206).
文摘Camellia oleifera is an important woody oil tree species unique to China.It is known as the world s four major woody oil crops along with olive,oil palm and coconut.It is known as the‘king of oil’because of its high oil content.With the increase of people's attention to the yield of Camellia oleifera,its high yield has become the focus.In traditional breeding model,judgment is performed by phenotypic traits,but this method is single and easily affected by the environment,and can no longer meet the demand.In contrast,molecular marker breeding is not affected by the environment,and is stable and efficient and capable of accurately mapping target genes,so it has attracted much attention.In this paper,the research progress on C.oleifera germplasm resources diversity,DNA fingerprinting construction,genetic linkage map construction and QTL mapping was summarized,and the application of SSR molecular marker technique combined with association analysis in C.oleifera breeding in recent years was discussed,in order to provide new ideas for high-yield breeding of C.oleifera.
基金supported by the Scientific and technological innovation project of Guangdong Provincial Drug Administration(ZA20230069,2024ZDZ04)the Science and Technology Plan Project of Guangdong Provincial(2023A1111120025).
文摘Background:Risk substances in cosmetics have long been associated with adverse reactions.However,as risk substances become more concealed and diversified,conventional targeted analysis methods are no longer sufficient to meet regulatory requirements.Objective:To construct a rapid and effective non-targeted screening method for the identification of risk substances,and to provide a high-throughput method for toxicity assessment.Methods:Molecular networking was utilized for the non-targeted screening of risk substances in facial skincare products,and the toxicity of these risk substances was evaluated through molecular docking and quantitative structure-activity relationship(QSAR)models.Results:Through molecular networking,we identified seven known prohibited ingredients,six of which were confirmed using standard substances.In addition,17 potential risk substances were discovered within molecular clusters containing prohibited ingredients,including antibiotics,antihistamines,and phthalates,etc.Notably,chloramphenicol base and N-desmethyl chlorpheniramine exhibited stronger binding affinity to keratin 5/14 than chloramphenicol and chlorpheniramine through molecular docking,respectively.Additionally,toxicity prediction results indicated that the carcinogenicity of antibiotics presented gender differences in mice and rats,and two chlorpheniramine derivatives also showed carcinogenicity in mice.Moreover,of the 24 compounds,11 showed skin sensitization,while 14 caused skin irritation.Furthermore,half of these compounds demonstrated potential developmental toxicity,and only 4-nitrobenzenethiol was found to be mutagenic.Conclusion:In this study,we developed a visualization strategy for non-targeted screening of risk substances and a high-throughput method for initial toxicity assessment of risk substances.
文摘Background:To explore the potential mechanism of thermal moxibustion in the treatment of i schemic strok e by using the method of network pharmacology and to partially explain the mechanism of acupoint meridian qi sense transmission.Methods:In this project,a training set was formed by researching the intersection of the reported components of M ugwort leaves that entered the blood after combustion and obtained the targets of heat-sensitive moxibustion meridian qi sensing and thermal effect by querying the literature.The Encyclopedia of Tr ad itional Chinese Medicine is used to search and screen the highly active chemical constituents of Artemisia argyi to predict potential targets;search i schemic strok e-related targets through GeneCards,O nline Mendelian Inheritance in Man,Drugbank databases.Gene Oncology functional analysis and Kyoto Encyclopedia of Genes and Genomes signaling pathway enrichment analysis were performed on the potential targets of the blood components of Artemisia argyi and molecular docking simulated the binding activity of key candidate active components and core genes.Results:192 ischemic stroke disease targets with r elevance score greater than 10 were screened out for analysis.Through the database Encyclopedia of Tr ad itional Chinese Medicine query of the action targets(243)of Mugwort leaves and the intersection of heat-sensitive moxibustion effect targets and ischemic stroke-related targets,a Venn diagram was drawn and a total of 17 were obtained.Finally,the effective components of Mugwort leaves into the blood were screened out.Five main volatile components were molecularly docked with 17 targets and 9 targets of acupoint meridian gas sensing/thermal effect.The docking results showed that the main volatile components showed good affinities for binding to key targets,respectively.Conclusion:Using the characteristics of“multi-component-multi-target-multi-pathway”of traditional Chinese medicine,the potential mechanism of action of Artemisia argyi in the treatment of i schemic strok e is explored,which provides a certain basis for the follow-up scientific research and clinical application of Artemisia argyi in the treatment of IS.
文摘IBC Advanced Technologies’ Molecular Recognition Technology(MRT) SuperLig products selectively and rapidly bind with target species enabling their selective removal from solutions.The MRT process can produce a high purity separation product of maximum added value at a competitive cost.SuperLig products have high selectivity for many target species which can include metal ions,anions,and neutral molecules.In operation,the SuperLig product is first placed in a packed column.A solution containing a mixture of the target species and other chemical species is then passed through the column.The target species is removed selectively by the SuperLig product,the column is washed to remove residual feed solution,and the target species is recovered by a minimal quantity of eluent.The result is a pure and concentrated species that can be kept for its value or disposed of safely.The process is environmentally and ecologically friendly with no organic solvents being used.This paper provides a review of some examples of applications of MRT to separations of interest to the Chinese metallurgical industry.Included are several applications of MRT,including Pd separations from Pt metal refinery streams and low-grade spent catalyst wastes,Rh recovery from spent auto catalyst and other feeds,Re removal from selected impurity ions,Cd removal from Co electrolyte,Bi removal from Cu electrolyte,In and Ge separations from difficult matrices,and removal of bivalent first transition series and other metal ions from acid mine drainage(Berkeley Pit,Montana).Finally,the potential application of MRT to separations involving the recovery of rare earth metals and Li from low-level waste solutions and end-of-life products is discussed.
基金the National Science Foundation of China(Nos21175143 and 20905073)for the financial support of this work
文摘In this work,the quercetin imprinted core-shell microspheres were prepared using silica surface imprinting technique.A simple sol-gel procedure was used for the synthesis of the imprinted materials with 3-aminopropyltriethoxysilane as functional monomer and tetraethyl orthosilicate as crosslinker.The SEM images indicated that the MIPs shell was successfully grafted onto the silica surface.The characteristics of the molecularly imprinted polymers such as capacity,selectivity and absorption dynamic were investigated by rebinding experiments.The results showed that the prepared MIPs had good imprinting effect and adsorption amount of quercetin.
基金Supported by Grant of Medical Science from the Ministry of Health of PLA.
文摘The gene encoding the heavy- and light-chain Fv regions of monoclonal antibody PS-9, which recognizes a cancer-associated antigen S-Tn on the most adenocarcinoma, was cloned by PCR techniques. The light and heavy chains were connected by a flexible linker to form a single chain variable fragment (ScFv) gene with 720 bp, which was in turn fused to pCANTAB 5 phage. The single chain Fv was expressed as fusion protein displayed on the phage surface. The phagemid is used to transform competent E. Coli TG1 cells, then infected with M13K07 helper phage to rescue the phagemid and antibody ScFv gene. All randomized 12 clones were shown reacting with colon cancer cell line Ls174t, which expresses S-Tn antigen. The recombinant phage has been infected E. Coli HB2151 cells to produce soluble antibody, which can be used for immunodetection and immunotherapy for cancer.
基金National Natural Science Foundation of China(81503280,81573549)Key Industry Innovation Chain(Cluster)Foundation of Shaanxi Province(2022ZDLSF05-04).
文摘Background:Shengxuebao mixture(SXBM)is a novel herbal drug approved by China State Food and Drug Administration for the treatment of Leukopenia and iron deficiency anemia caused by radiotherapy and chemotherapy.Methods:To explore the mechanism of SXBM in treating blood deficiency syndrome(BDS).Firstly,network pharmacology and in vivo experiments were used to screen candidate targets and important signaling pathways of SXBM,GO functional enrichment and KEGG pathway analysis were performed.Secondly,a BDS rat model was established to verify the results of the analysis of network pharmacological enrichment.Histopathology and routine peripheral blood examination were observed.The expressions of tumor necrosis factor-α,interleukin(IL)-6,HIF-1αand NF-κB were detected by Western blot,and the expressions of IL-6,IL-1βwere detected by ELISA.Results:62 bioactive components,66 potential targets and 131 signaling pathways of BDS were successfully identified by network pharmacology.Molecular docking simulation techniques showed that key targets tumor necrosis factor-α,IL-6,IL-1βcan dock well with crucial components,and the BDS-related signaling pathways HIF-1 and JAK-STAT play a vital role.The combined model experiment of acetylphenylhydrazine and cyclophosphamide showed that the model group had obvious blood deficiency,and the histopathology and blood routine were effectively restored after administration.Our findings indicate that SXBM’s therapeutic effect on BDS primarily involves the mediation of the HIF-1α/NF-κB signaling pathway and the regulation of hematopoietic factor expression.Conclusion:This study not only affirmed the protective properties of SXBM against BDS but also provided insights into a potential mechanism for blood replenishment in the treatment of BDS using SXBM.
基金supported by the Natural Science Foundation of Anhui Province(2308085QH303)Anhui Provincial Health Research Program(AHWJ2022b113)Basic and Clinical Collaboration Program of Anhui Medical University(2022sfy004)。
文摘The hybridization chain reaction(HCR)is a widely used nucleic acid amplification technique that is essential for gene expression analysis and disease diagnosis.Despite its inherent stability,traditional HCR often suffers from low detection efficiency,which necessitates the use of supplementary molecular technologies to enhance its performance for detecting trace samples.Drawing insights from confinement theory,we have proposed a novel cruciform DNA scaffold-based HCR reaction system(C-HCR).In our approach,the DNA cruciform is assembled with the initiating probes of the HCR reaction through specific binding between adenine-rich and thymine-rich regions.This assembly with derived chains does not interfere with the HCR process.When a target is present,traditional HCR reactions yield long-chain linear products.However,the incorporation of the DNA cruciform in C-HCR leads to the formation of network-like products,which create favorable conditions for efficient molecular collisions and,in turn,promote high detection efficiency within the system.We utilized miR-21 and miR-27a as model targets to validate our design concept.Our results revealed that the miRNA-specific HCR system for miR-21 and miR-27a achieved significant increases in detection efficiency of 27.8%and 50%,respectively,demonstrating the feasibility and versatility of our design.This study offers a new strategy for enzyme-free amplification systems.
文摘γ-Polyglutamic acid(γ-PGA)is a kind of polymer material with good biocompatibility and degradability,which is widely used in food,medicine,environmental protection,cosmetics and agriculture.Asγ-PGA is produced by microbial fermentation,its separation,purification and quantitative detection are very important.In this study,the separation methods such as organic solvent precipitation,copper salt precipitation and membrane separation precipitation were mainly discussed,and the quantitative determination methods such as spectrophotometer,enzyme method and viscosity method ofγ-PGA were discussed and compared.Furthermore,Molecular imprinting as a new method for the separation ofγ-PGA has also been analyzed and discussed in order to provide a reference for the separation and purification ofγ-PGA.
