Network pharmacology and molecular docking analysis reveal insights into the molecular mechanism of Gualou Qumai Wan in clear cell renal cell carcinoma  

作　　者：Zhi-Qiang Wang Zhen-Yu Mu Bo Yang Tao Wang Zhi-Yong Su Shan-Chun Guo Jiang-Xia Yin 

机构地区：[1]Department of Urology,Shouguang Hospital of Traditional Chinese Medicine,Shouguang 262700,China [2]Medical Insurance Office,Shouguang Hospital of Traditional Chinese Medicine,Shouguang 262700,China [3]Intensive Care Unit,Shouguang Hospital of Traditional Chinese Medicine,Shouguang 262700,China [4]Department of Anal Surgery,Shouguang Hospital of Traditional Chinese Medicine,Shouguang 262700,China [5]Department of Neurosurgery,Shouguang Hospital of Traditional Chinese Medicine,Shouguang 262700,China [6]RCMI Cancer Research Center,Xavier University of Louisiana,LA 1870125,USA [7]Department of Medical Oncology,Shouguang Hospital of Traditional Chinese Medicine,Shouguang 262700,China

出　　处：《TMR Modern Herbal Medicine》2024年第2期11-18,共8页TMR现代中药

基　　金：supported by Weifang Health Commission Traditional Chinese Medicine Research Project Plan(WFZYY2023-1-004).

摘　　要：Background:To initially clarify the potential therapeutic targets and pharmacological mechanism regarding Gualou Qumai Wan(GQW),a kind of traditional Chinese medicine(TCM),in clear cell renal cell carcinoma(ccRCC)by virtue of the network pharmacology analysis and molecular docking analysis.Methods:The screening of bioactive components and targets of GQW was based on the Traditional Chinese Medicine System Pharmacology(TCMSP)and the UniProt platform served for standardizing their targets.Online Mendelian Inheritance in Man(OMIM),PharmGkb,TTD,DrugBank and GeneCards databases were searched to collect the disease targets of ccRCC.Cytoscape assisted in constructing herb-compound-target(H-C-T)networks.The STRING database was searched for constructing the target protein-protein interaction(PPI)networks,while the R programming language served for analyzing GO functional terms and the KEGG pathways related to potential targets.Analyses of core genes related to survival and tumor microenvironment(TME)were conducted respectively based on the GEPIA2 database and TIMER 2.0 database.Human Protein Atlas(HPA)and The Cancer Genome Atlas(TCGA)helped to obtain core genes’protein expression as well as transcriptome expression level.Autodock Vina software validated the molecular docking regarding GQW components and pivotal targets.Results:The constructed H-C-T networks mainly had 33 compounds and 65 targets.A topological analysis of the PPI network identified that ESR1,AKT1,HIF1A,PTGS2,TP53 and VEGFA serve as core targets in the way GQW affects ccRCC.According to the GO and KEGG pathway enrichment analyses,the effects of GQW are mediated by genes related to hypoxia and oxidative stress as well as the Chemical carcinogenesis-receptor activation and PI3K-Akt signaling pathways.AKT1 shows a close relation to the recruitment of various immune cells and can remarkably affect disease prognosis according to reports.Molecular docking and molecular dynamics simulations showed that diosgenin has higher affinity with core targets.Conclusion:T

关 键 词：Gualou Qumai Wan AKT1 PI3K-Akt signaling pathway network pharmacology DIOSGENIN clear cell renal cell carcinoma 

分 类 号：R285[医药卫生—中药学]