Exploration of the mechanism of action of Xiayuxue Tang against hepatic fibrosis based on GEO data mining,network pharmacology and molecular docking technology

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.

Research on the potential mechanism of Huashi Baidu Recipe against novel coronavirus pneumonia(COVID-19)by network pharmacology and molecular docking technology

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.

Mechanism of Tingli Dazao Xiefei Decoction in the Treatment of COPD Based on Network Pharmacology and Molecular Docking Technology

[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.

Potential Mechanism of Danggui Buxue Decoction in Treating Iron Deficiency Anemia Based on Network Pharmacology and Molecular Docking Technology

[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.

Discussion on the Potential Molecular Mechanism of Puji Xiaodu Drink in the Treatment of COVID-19 Based on Network Pharmacology and Molecular Docking Technology

Objective:To explore the potential mplecular mechanism of Puji Xiaodu Drink(普济消毒饮,PJX-DD)in the treatment of corona virus disease 2019(COVID-19)based on network pharmacology and molecu-lar docking technology.Methods:The main active compounds of PJXDD were searched by Traditional Chinese Medicine Systems Pharmacology(TCMSP)database and related literature records,and the potential target of PJXDD was found by Swiss Target Prediction;relevant targets of COVID-19 were obtained through Gene Cards database.The PPI network of"drug-compound-target"and target protein interaction was constructed by STRING database and Cytoscape 3.6.1 software.The key targels were analyzed by MCODE plug-in.Finally,the common targets were used for GO enrichment analysis and KEGG pathway analysis by Enrichr.Molecular docking was used to screen the main active components that interact with key targets.Results:202 effective chemical components of PJXDD were screened,and 71 targets were applied to COVID-19.The results of molec-ular docking suggested that naringin and luteolin may be important active compounds of PJXDD against COV-ID-19.They may play a role in the treatment of COVID-19 by parieipating in the signaling pathways of inter-leukin signaling,cytok ine signaling in immune system,and the intrinsic pathway of apoptosis.Conclusion:PJX-DD plays an important role in anti-COVID-19 through multi-component,multi-target and multi-channel action in inflammatory response and immune regulation.

Study on the mechanism and active components of Radix et Rhizoma Rhei in the treatment of Alzheimer's disease based on molecular docking

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.

Study on improving hematopoietic function of rats with blood deficiency syndrome by Shengxuebao mixture

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.

The molecular mechanism of meridian qi sensory transmission by heat-sensitive moxibustion in the treatment of cerebral infarction

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.