Identification of the active compounds and pharmacological mechanisms of Xiaoqinglong decoction for asthma based on network pharmacology and molecular docking technology

Abstract

Background and purposeAsthma has become the most common chronic respiratory disease in the world. Xiaoqinglong decoction (XQLD) is described as a commonly used drug for treatment and prevention of asthma for thousands of years, however, its underlying molecular mechanisms have not been clarified completely. Therefore, a network pharmacology and molecular docking technology were used to uncover the active compounds and pharmacological mechanism of XQLD on asthma.MethodsBioactive ingredients and targets of XQLD, asthma-related targets were obtained from public databases. Cytoscape software was used to construct biological networks. DAVID database was used to perform Gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis. Molecular docking was performed to further verify the internal relationship between the active ingredients and key targets.ResultsA total of 169 bioactive ingredients and 127 gene targets of XQLD were identified. The network analysis indicated that quercetin, kaempferol, stigmasterol, β-sitosterol, and luteolin may be candidate agents. The IL6, VEGFA, NFKBIA, ICAM1, VCAM1, PPARG, IRF1, CYP3A4, CYP1B1 and CYP1A1 could become potential drug targets. The KEGG suggested that PI3K-AKT, Estrogen, FoxO, MAPK, HIF-1 signaling pathway may play a significant role in treating asthma. Molecular docking showed that quercetin, kaempferol, stigmasterol, β-sitosterol, and luteolin combined well with IL6, VEGFA, PPARG, CYP3A4.ConclusionThis study predicted the main ingredients, potential drug targets and pharmacological mechanism of XQLD on asthma from a new sight, as well as provided a promising approach for the research of chemical basis and pharmacology in Traditional Chinese medicine (TCM).