"Probable targets and mechanism of ginsenoside Rg1 for non-alcoholic fatty liver disease: a study integrating network pharmacology, molecular docking, and molecular dynamics simulation"

作者全名："Wang, Danni; Zhang, Jia; Dai, Haifeng; Tong, Kexin; Chen, Mingjing; Peng, Jiayi; Huang, Wenxiang"

作者地址："[Wang, Danni; Zhang, Jia; Tong, Kexin; Chen, Mingjing; Peng, Jiayi; Huang, Wenxiang] Chongqing Med Univ, Dept Geriatr, Affiliated Hosp 1, Chongqing, Peoples R China; [Dai, Haifeng] Chongqing Med Univ, Affiliated Hosp 1, Dept Infect Dis, Chongqing 400010, Peoples R China"

通信作者："Huang, WX (通讯作者)，Chongqing Med Univ, Dept Geriatr, Affiliated Hosp 1, Chongqing, Peoples R China."

来源：JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

ESI学科分类：BIOLOGY & BIOCHEMISTRY

WOS号：WOS:001152291200001

JCR分区：Q2

影响因子：2.7

年份：2023

卷号：　

期号：　

开始页：　

结束页：　

文献类型：Article; Early Access

关键词：Ginsenoside Rg1; non-alcoholic fatty liver disease; network pharmacology; molecular docking; MD simulation

摘要："Ginsenoside Rg1 (GRg1), a key bioactive component of medicinal herbs, has shown beneficial effects on non-alcoholic fatty liver disease (NAFLD) and numerous other conditions. Nevertheless, the specific targets that are actively involved and the potential mechanisms underlying NAFLD treatment remain unclear. This study aimed to elucidate the therapeutic effects and mechanism of GRg1 in alleviating NAFLD using a combined approach of network pharmacology and molecular biology validation. The analysis yielded 294 targets for GRg1 and 1293 associated with NAFLD, resulting in 89 overlapping targets. Through protein-protein interactions (PPI) network topology analysis, 10 key targets were identified. Upon evaluating the Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway and Gene Ontology (GO) analysis, GRg1 may exert therapeutic effects on NAFLD by negatively regulating the apoptotic process, insulin and endocrine resistance, the AGE-RAGE signaling pathway in diabetic complications, and the Estrogen, PI3K/Akt, and MAPK pathways. The three differential gene targets for Akt1, EGFR, and IGF1 were identified through the compound-target network in conjunction with the aforementioned methods. The molecular docking and molecular dynamics (MD) simulations showed that AKT1 and EGFR had a strong binding affinity with GRg1. Overall, our findings point to a novel therapeutic strategy involving NAFLD, with further in vivo and in vitro studies promising to deepen our comprehension and validate its potential advantages.Communicated by Ramaswamy H. Sarma"

基金机构："Natural Science Foundation Project of Chongqing, Chongqing Science and Technology Commission, China [CSTB2022NSCQ-MSX0092]"

基金资助正文："This work was supported by the Natural Science Foundation Project of Chongqing, Chongqing Science and Technology Commission, China, in 2022 under Grant CSTB2022NSCQ-MSX0092."