Integrative network pharmacology and molecular docking to reveal the mechanism of Jinqiaomai tablet on asthma

Abstract

Abstract Background: Jinqiaomai tabletis widely used to treat asthma in China. Despite this, it is less certain how Jinqiaomai tablet worked. Objective: To explore the active components and molecular mechanism of Jinqiaomai tablet treating asthma via network pharmacology and molecular docking. Methods: Through searching the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP), we identified the active components and targets of Jinqiaomai tablet (JQM). Pathogenic genes related to asthma were retrieved from DisGeNET and GeneCards database. In turn, the common target genes between JQM and asthma were obtained. Also, GO and KEGG enrichment analysis were conducted on the online platform PANTHER for the common target genes. By utilizing the STRING database, an interaction network for the JQM-asthma common target protein was established. Based on the Cytohubba package, hub genes were calculated. In addition, molecular docking was conducted to confirm whether the targeted compounds bind to potential therapeutic targets. Results: In total, 15 active components and 208 targets of Jinqiaomai tablet were identified. 3701 pathogenic genes related to asthma were obtained, including 3697 from GeneCards database and 110 from DisGeNET database accompanying 106 repetitions. Then, 128 common target genes between JQM and asthma were obtained. GO and KEGG enrichment analysis of the common target genes were performed. An interaction network for the JQM-asthma common target protein was established and the top ten hub genes were AKT1, VEGFA, PTGS2, MMP9, CASP3, TNF, IL6, EGF, IL1B and NFKBIA. The affinity of the molecular docking between the targeted compound and the potential therapeutic target was analyzed, and the ligands and the overall pictures of partial results of molecular docking above were showed. Conclusion: The active components and molecular mechanism of Jinqiaomai tablet treating asthma were revealed via network pharmacology and molecular docking.