NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2023, Vol. 35 ›› Issue (9): 1602-1612.doi: 10.16333/j.1001-6880.2023.9.014

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Mechanism of active ingredients from Scutellaria Radix on alcoholic liver disease based on network pharmacology and molecular docking and effect verification

YE Jing-rong1,LIU Rui2,CHENG Cheng3,ZHANG Feng-ying3,YANG Xue3*#br# #br#
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  1. 1Hebei Province Key Lab.of Research and Development for Chinese Medicine,Chinese Medicine Research Institute,Chengde Medical University,Chengde 067000,China;2The First Affiliated Hospital of Yunnan University of Traditional Chinese Medicine Kunming,Yunnan 650021,China;3 Basic Medical Sciences,Chengde Medical University 067000,China
  • Online:2023-09-22 Published:2023-09-21

Abstract:

Network pharmacology and molecular docking technology were adopted to explore the possible mechanism of Scutellaria Radix in the treatment of alcoholic liver disease.The therapeutic effect of active ingredient of Scutellaria Radix on alcoholic liver disease was verified by cell experiment in vitro.The effective components and targets of Scutellaria Radix were retrieved from TCMSP,Swiss ADME and Swiss Target Prediction databases;The disease targets related to alcoholic liver disease were retrieved from GeneCards,OMIM,DisGeNET,TTD and PharmGKB databases;Using String database to build target interaction network;Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis and gene ontology (GO) enrichment analysis were conducted for key targets through metascape database.The "active ingredient target pathway" interaction network of Scutellaria Radix for the treatment of alcoholic liver disease was constructed by using Cytoscape 3.8.0 software,and the active ingredient and key target of Scutellaria Radix were screened for molecular docking.Based on the results of network pharmacology and molecular docking,the prediction results were preliminarily verified by cell experiments in vitro.A total of 27 active components of Scutellaria Radix were obtained after ADME screening,and these 27 active components could play a therapeutic role in alcoholic liver disease through 257 gene targets,among which the key core targets are SRC,AKT1,PIK3R1,STAT3,PIK3CA,etc.The enrichment analysis of KEGG signal pathway showed that the main signal pathways of Scutellaria Radix in treating alcoholic liver disease included cancer pathway,PI3K Akt signal pathway,lipid and atherosclerosis,chemical carcinogenic reactive oxygen species,prostate cancer,etc;Molecular docking results suggest that Alpinetin may be one of the key effective ingredients of Scutellaria Radix in the treatment of alcoholic liver disease;In vitro cell experiments proved that Alpinetin could significantly improve the alcoholic injury of rat liver cells BRL3A.Through the results of network pharmacology,molecular docking technology and cell experiment,it can be analyzed and inferred that Scutellaria Radix can play a role in the prevention and treatment of alcoholic liver disease through multi-component and multi target methods.As a key active ingredient,Alpinetin can provide basis and reference for further development of drugs related to the treatment of alcoholic liver injury by using Scutellaria Radix.

Key words: network pharmacology, molecular docking, cell experiment, Scutellaria Radix, alcoholic liver disease, action mechanism

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