Exploring the mechanism of Ban's Culuan Zhuyun Decoction in treatment of polycystic ovarian syndrome based on network pharmacology and molecular docking technology

YUE Xiaolei; WANG Ruize; WU Liming; LIU Yunjia; ZHOU Huanglei; LI Mingxing; HUANG Yulin; WU Yuanyuan; BAI Lin; WAN Chenyanghao; LUO Yang; HE Guozhen

doi:10.3969/j.issn.1674-3806.2024.10.16

Abstract：Objective To explore the mechanism of Ban's Culuan Zhuyun Decoction(CLZYD)in treatment of polycystic ovarian syndrome(PCOS)based on network pharmacology and molecular docking technology.Methods The active pharmaceutical compounds and effect targets of CLZYD were searched in TCMSP and BATMANTCM databases.The disease targets of PCOS were searched in GeneCards,DisGeNET,UniProt and Drugbank databases,and the drug-disease common target interaction network was constructed.The Cytoscape software was used to construct a drug-compound-target-disease network,and a protein-protein interaction(PPI)network was constructed by using STRING platform.The Gene Ontology(GO)function enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were performed by using the Metascape gene function analysis platform,and the core effect targets and the core active pharmaceutical compounds were verified by using molecular docking.Results A total of 184 active pharmaceutical compounds,362 targets of active drug compounds,1 807 disease targets and 165 drug-disease common targets were obtained.The results of drug-compound-target-disease network analysis showed that the core active phar-maceutical compounds were quercetin,kaempferol and β-sitosterol.The results of PPI network analysis showed that the core effect targets included RAC-α serine/threonine-protein kinase(AKT1),tumor necrosis factor-α(TNF-α),interleukin-6(IL-6),interleukin-1 β(IL-1 β)and tumor protein 53(TP53).The results of GO function enrichment analysis showed that the biological processes of CLZYD for the treatment of PCOS mainly involved response to hormone,membrane raft and transcription factor binding.The results of KEGG pathway enrichment analysis showed that the mechanism of CLZYD for the treatment of PCOS might be related to pathways of cancer,AGE/RAGE signaling pathway in diabetic complications and chemical carcinogensis-receptor activation.The results of molecular docking showed that quercetin,kaempferol and β-sitosterol had good binding activity with AKT1,TNF-α,IL-6,IL-1β and TP53.Conclusion CLZYD can exert therapeutic effects on PCOS through multiple compounds,targets and pathways.