Objective:To explore the mechanism of anticancer prescription in treatment of gastric cancer based on network pharmacology and molecular docking.Methods:By searching TCMSP database,the active components and correspond...Objective:To explore the mechanism of anticancer prescription in treatment of gastric cancer based on network pharmacology and molecular docking.Methods:By searching TCMSP database,the active components and corresponding targets of anticancer prescriptions were screened out.GeneCards,PharmGkb,OMIM,DrugBank and TTD database were used to collect action targets of gastric cancer.And Venny 2.1 software was used to screen drug-disease co-action targets.Then,String and Cytoscape software were used to analyze and construct PPI network,and Cytonca plug-in was used to cany out topology analysis to select the core targets.ClueGO plugin was used for GO function enrichment analysis and KEGG pathway analysis.Finally,the AutoDock software was used to conduct molecular docking between the core target and the main active ingredients of the anticancer prescription.Results:Sixty-four active compounds,159 common targets and 12 core targets of anti-cancer prescriptions were screened out,which involved 2373 GO functions and 172 KEGG pathways.Finally,the core target proteins MAPKI TP53 and JUN were screened and molecularly docked with 8 major active components.Among them,theflavonoid quercetin and luteolin had the best binding activity with MAPK1,Quercetin baicalin also had high binding activity with FOS.Conclusion:The preliminary study showed that flavonoids were an important active ingredient in the anti-cancer prescription,which mainly treated gastric cancer through multiple targets and multiple pathways,such as the effect of MAPK1 on chemical carcinogenesis in reaction with drugs,bacterial and viral infection and cell apoptosis.展开更多
文摘Objective:To explore the mechanism of anticancer prescription in treatment of gastric cancer based on network pharmacology and molecular docking.Methods:By searching TCMSP database,the active components and corresponding targets of anticancer prescriptions were screened out.GeneCards,PharmGkb,OMIM,DrugBank and TTD database were used to collect action targets of gastric cancer.And Venny 2.1 software was used to screen drug-disease co-action targets.Then,String and Cytoscape software were used to analyze and construct PPI network,and Cytonca plug-in was used to cany out topology analysis to select the core targets.ClueGO plugin was used for GO function enrichment analysis and KEGG pathway analysis.Finally,the AutoDock software was used to conduct molecular docking between the core target and the main active ingredients of the anticancer prescription.Results:Sixty-four active compounds,159 common targets and 12 core targets of anti-cancer prescriptions were screened out,which involved 2373 GO functions and 172 KEGG pathways.Finally,the core target proteins MAPKI TP53 and JUN were screened and molecularly docked with 8 major active components.Among them,theflavonoid quercetin and luteolin had the best binding activity with MAPK1,Quercetin baicalin also had high binding activity with FOS.Conclusion:The preliminary study showed that flavonoids were an important active ingredient in the anti-cancer prescription,which mainly treated gastric cancer through multiple targets and multiple pathways,such as the effect of MAPK1 on chemical carcinogenesis in reaction with drugs,bacterial and viral infection and cell apoptosis.
