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Int. J. Mol. Sci. 2016, 17(12), 2114; doi:10.3390/ijms17122114

Systematic Understanding of Mechanisms of a Chinese Herbal Formula in Treatment of Metabolic Syndrome by an Integrated Pharmacology Approach

College of Chemistry and Chemical Engineering, Fujian Normal University, Fuzhou 350007, China
College of Traditional Chinese Medicine, Fujian University of Traditional Chinese Medicine, Fuzhou 350122, China
College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China
Authors to whom correspondence should be addressed.
Academic Editor: Giovanni Tarantino
Received: 20 September 2016 / Revised: 9 December 2016 / Accepted: 12 December 2016 / Published: 16 December 2016
(This article belongs to the Section Biochemistry, Molecular and Cellular Biology)
View Full-Text   |   Download PDF [2675 KB, uploaded 16 December 2016]   |  


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 from Radix Glycyrrhizae Preparata can 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. View Full-Text
Keywords: metabolic syndrome; molecular docking; network analysis; Wendan decoction metabolic syndrome; molecular docking; network analysis; Wendan decoction

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Chen, M.; Yang, F.; Yang, X.; Lai, X.; Gao, Y. Systematic Understanding of Mechanisms of a Chinese Herbal Formula in Treatment of Metabolic Syndrome by an Integrated Pharmacology Approach. Int. J. Mol. Sci. 2016, 17, 2114.

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