Discussion on the mechanism of Erxian Decoction in the treatment of premature ovarian failure based on network pharmacology and molecular docking

Yu Li , Xiao-Bin Li, Xiao-Jing Cao

1. The Second Clinical School of Guangzhou University of Chinese Medicine, Guangzhou 510405, China

2. Guangdong ProvinceTraditional Chinese Medical Hospital, Guangzhou 510105, China

ARTICLE INFO ABSTRACT

Article history:Received 2 June 2022 Received in revised form 20 Jun 2022 Accepted 30 Jun 2022 Available online 28 July 2022

Keywords:Network pharmacology Molecular docking Erxian Decoction Premature ovarian failure Mechanism of action Objective: To explore the mechanism of Erxian Decoction in the treatment of premature ovarian failure. Methods: Based on the method of network pharmacology and molecular docking, the active ingredients of each drug in Erxian Decoction were obtained by searching the TCMSP database; the premature ovarian failure disease targets were collected from the GeneCards, OMIM, PharmGkb and Drugbank databases, and the active ingredients and the disease gene targets were collected Click the intersection to get the predictive target of Erxian Decoction for the treatment of premature ovarian failure. Use Cytoscape 3.8.0 to construct a"drug?component?target?disease" network; construct a protein interaction network (PPI) and streamline the core network through STRING database and Cytoscape; use R Studio software to enrich the Erxiantang treatment POF with GO And KEGG pathway enrichment analysis.Use molecular docking technology to verify the results of the "drug?component?target?disease" network. Results: 68 main active ingredients were screened, involving 182 gene targets, among which the main active ingredients include Quercetin, Luteolin, Kaempferol,etc.; The core target genes include RB1,TP53,FOS,CDKN1A,ESR1,AKT1,MAPK1,TNF,etc.;GO enrichment items were obtained, including the 2545 Biological Process (BP) ,89 Cellular Component (CC), 212 Molecular Function (MF); KEGG pathways, including PI3K?Akt signaling pathway, MAPK signaling pathway, and AGE?RAGE signaling pathway in diabetic complications. The verification of the molecular docking results indicated that the main active ingredient has a good binding activity with the core target. Conclusion: This study preliminarily revealed that Erxian Decoction may play a role in the treatment of POF through multi?component, multi?target, and multi?channel synergy, which provides a reference for the next in?depth research.