Network Pharmacology and Molecular Docking Analysis on Molecular Mechanism and Key Targets of Xiaoyao Powder in the Treatment of Irritable Bowel Syndrome
Department of General Surgery, Jingjiang People’s Hospital, Jingjiang, Jiangsu 214500, 1Department of Anorectal Surgery, Changshu Hospital Affiliated to Nanjing University of Chinese Medicine, Changshu, Jiangsu Province 215500, 2Department of Rehabilitation, Shanghai University of Traditional Chinese Medicine Yueyang Hospital of Integrated Traditional Chinese Medicine and Western Medicine, Shanghai 200437, 3Chinese Medicine College, Tianjin University of Traditional Chinese Medicine, Jinghai, Tianjin 301617, China
Li Jiang Ji, Department of Anorectal Surgery, Changshu Hospital Affiliated to Nanjing University of Chinese Medicine, Changshu, Jiangsu Province 215500, China, E-mail: firstname.lastname@example.org
Ultra-processed food and psychological stress have led to an increase in the new incidence of irritable bowel syndrome. Xiaoyao powder is a classic traditional Chinese medicine formula for improving the secretion and transportation of the gastrointestinal tract as well as eliminating intestinal allergy in irritable bowel syndrome clinical treatment. To investigate the targets and mechanisms of action of Xiaoyao powder in the treatment of irritable bowel syndrome and in this study, we investigated the compound of Xiaoyao powder and the effects of it on irritable bowel syndrome by network pharmacology. Meanwhile, molecular docking method was used to verify the affinity of the top 20 active components to the targets (including master regulator of cell cycle entry and proliferative metabolism, adrenoceptor beta 2, Erb-B2 receptor tyrosine kinase 2). 146 active components and 628 drug targets of Xiaoyao powder were obtained from traditional Chinese medicine systems pharmacology database and analysis platform database. A total of 2498 irritable bowel syndrome differential genes were obtained from the Gene Expression Omnibus database. 737 items were obtained by gene ontology functional enrichment analysis. A total of 83 pathways were obtained by Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis. The results of molecular docking showed that the first 20 active components of Xiaoyao powder had strong affinity with their targets (master regulator of cell cycle entry and proliferative metabolism, adrenoceptor beta 2, Erb-B2 receptor tyrosine kinase 2). Our study showed that quercetin, polyporenic acid C and kaempferol in Xiaoyao powder were key potential active components treating irritable bowel syndrome. These compounds were strongly associated with core target proteins (such as master regulator of cell cycle entry and proliferative metabolism, adrenoceptor beta 2, Erb-B2 receptor tyrosine kinase 2 etc.). This study reveals that neuroactive ligand-receptor interaction, calcium signaling pathway and steroid hormone biosynthesis pathways mediate the therapeutic effects of Xiaoyao powder on irritable bowel syndrome.