Analysis of components and targets of Ganjiang Huangqin Huanglian Renshen Decoction in the treatment of gastric adenocarcinoma based on WGCNA and molecular docking#br#
SUN Qian1 YANG Meizi2 LUAN Jixin3 LI Sen4 ZHANG Fan1
1.Department of Clinical Pharmacy, Liaocheng People’s Hospital, Shandong Province, Liaocheng 252000, China;
2.Department of Pharmacology, Binzhou Medical University, Shandong Province, Yantai 264003, China;
3.Graduate School, Shandong First Medical University, Shandong Province, Taian 271000, China;
4.Department of Endocrinology, Liaocheng People’s Hospital, Shandong Province, Liaocheng 252000, China
Abstract：Objective To study the components and targets of Ganjiang Huangqin Huanglian Renshen Decoction in the treatment of gastric adenocarcinoma based on weighted gene co-expression network analysis (WGCNA) and molecular docking. Methods The drug-related components and targets were screened from the traditional Chinese medicine systems pharmacology database and analysis platform, and drug-compound-target interaction network was constructed. Gastric adenocarcinoma gene expression data were downloaded from TCGA database, and the key modules related to the risk level of gastric adenocarcinoma were screened. The biological functions of genes contained in the key modules were analyzed by GO and KEGG database. The module genes were uploaded to STRING database to screen key targets, and the semi-flexible docking reverse verification of key targets was carried out by molecular docking technology. Results Fifty-nine active components and 184 targets were screened, and 242 nodes and 676 edges were obtained from drug-compound-target interaction network. The key modules screened by WGCNA included 32 genes in total. The results of GO and KEGG enrichment mainly involve DNA integrity test points, reaction to metal ions, p53 signaling pathway, cell cycle, and cell senescence, etc. The key targets were VEGFA, CDK1, and CCND1. The molecular docking showed that quercetin, baicalein, baicalein, and other compounds had higher binding activities with key targets. Conclusion A variety of active ingredients can combine with the targets of gastric adenocarcinoma to play a regulatory role.
孙倩1 杨美子2 栾继昕3 李森4 张帆1. 基于WGCNA和分子对接分析干姜黄芩黄连人参汤干预胃腺癌的成分及靶点[J]. 中国医药导报, 2022, 19(3): 18-23.
SUN Qian1 YANG Meizi2 LUAN Jixin3 LI Sen4 ZHANG Fan1. Analysis of components and targets of Ganjiang Huangqin Huanglian Renshen Decoction in the treatment of gastric adenocarcinoma based on WGCNA and molecular docking#br#. 中国医药导报, 2022, 19(3): 18-23.
京公网安备 11010502046598号