title: Systematic Understanding of Mechanisms of a Chinese Herbal Formula in Treatment of Metabolic Syndrome by an Integrated Pharmacology Approach.
abstract: Metabolic syndrome (MS) is becoming a worldwide health problem. Wendan decoction (WDD)-a famous traditional Chinese medicine formula-has been extensively employed to relieve syndromes related to MS in clinical practice in China. However, its pharmacological mechanisms still remain vague. In this study, a comprehensive approach that integrated chemomics, principal component analysis, molecular docking simulation, and network analysis was established to elucidate the multi-component and multi-target mechanism of action of WDD in treatment of MS. The compounds in WDD were found to possess chemical diversity, complexity and drug-likeness compared to MS drugs. Six nuclear receptors were obtained to have strong binding affinity with 217 compounds of five herbs in WDD. The importance roles of targets and herbs were also identified due to network parameters. Five compounds fromRadix Glycyrrhizae Preparatacan hit all six targets, which can assist in screening new MS drugs. The pathway network analysis demonstrated that the main pharmacological effects of WDD might lie in maintaining lipid and glucose metabolisms and anticancer activities as well as immunomodulatory and hepatoprotective effects. This study provided a comprehensive system approach for understanding the multi-component, multi-target and multi-pathway mechanisms of WDD during the treatment of MS.
authors.affiliation: College of Chemistry and Chemical Engineering, Fujian Normal University, Fuzhou 350007, China. chenmeimei1984@163.com.|College of Traditional Chinese Medicine, Fujian University of Traditional Chinese Medicine, Fuzhou 350122, China. chenmeimei1984@163.com.
authors.forename: Meimei
authors.initials: M
authors.lastname: Chen
authors.affiliation: College of Chemistry and Chemical Engineering, Fujian Normal University, Fuzhou 350007, China. yangfafu@fjnu.edu.cn.
authors.forename: Fafu
authors.initials: F
authors.lastname: Yang
authors.affiliation: College of Traditional Chinese Medicine, Fujian University of Traditional Chinese Medicine, Fuzhou 350122, China. mei_tcm@163.com.
authors.forename: Xuemei
authors.initials: X
authors.lastname: Yang
authors.affiliation: College of Traditional Chinese Medicine, Fujian University of Traditional Chinese Medicine, Fuzhou 350122, China. keerer1990@163.com.
authors.forename: Xinmei
authors.initials: X
authors.lastname: Lai
authors.affiliation: College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China. gaoxingchem@xmu.edu.cn.
authors.forename: Yuxing
authors.initials: Y
authors.lastname: Gao
mesh_terms: D004365:Drugs, Chinese Herbal / Q000494:pharmacology*; D005947:Glucose / Q000378:metabolism*; D006801:Humans; D050356:Lipid Metabolism / Q000187:drug effects*; D008516:Medicine, Chinese Traditional; D024821:Metabolic Syndrome / Q000188:drug therapy*; D062105:Molecular Docking Simulation; D025341:Principal Component Analysis
chemical_list: D004365:Drugs, Chinese Herbal; C528423:wendan; D005947:Glucose
keywords: Wendan decoction; metabolic syndrome; molecular docking; network analysis