NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2021, Vol. 33 ›› Issue (增刊2): 109-118.

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Study on anti-bacterial infection mechanism of Sanhuangxiexin decoction based on network pharmacology and molecular docking

XU Ming-xin1,CHEN Shuang-kou1,TAN Xiao-qing1,TANG Qian1,REN Feng-ming2   

  1. 1Department of Chemistry and Chemical Engineering,Chongqing University of Science and Technology,Chongqing 401331,China;  2Institute of Medicinal Plant Cultivation,Chongqing 408435,China

  • Online:2021-12-28 Published:2021-11-23

Abstract:

To explore the mechanism of Sanhuangxiexin decoction in the treatment of bacterial infection based on network pharmacology and molecular docking technology.The active ingredients and action targets of Sanhuangxiexin decoction were searched by TCMSP database.The potential action targets of Sanhuangxiexin decoction in the treatment of bacterial infection were screened out by comparing with the targets related to bacterial infection in OMIM and GeneCards databases.STRING datebase and Cytoscape 3.7.2 software were used to construct the protein interaction network and perform topological analysis.GO and KEGG enrichment analysis were performed by using DAVID bioinformatics database.Molecular docking of main active ingredients and key targets was finally performed using Autodock-vina software.The results showed that 46 active ingredients and 83 targets of Sanhuangxiexin decoction for the treatment of bacterial infection.The 5 main active ingredients were quercetin,baicalein,wogonin,acacetin and aloe-emodin.The key targets RAF1,RELA,PRKCA,CCND1 and GSK3B played therapeutic roles by the regulation of MAPK,TNF,NF-κB,Toll-like receptors and other signaling pathways.The molecular docking results showed that the main active ingredients of Sanhuangxiexin decoction had good binding effects with the key targets.In this paper,the active ingredients and action targets of Sanhuangxiexin decoction were preliminarily explored,which laid a foundation for exploring the mechanism of its anti-bacterial infection.

Key words: Sanhuangxiexin decoction, bacterial infection, network pharmacology, molecular docking, mechanism

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