Exploring the Antihyperglycemic Chemical Composition and Mechanisms of Tea Using Molecular Docking

Yue Sun; Lufei Wang; Lily K Shaughnessy; Yan Lin; Qingliang Xu; Xueping Shi; Liang Zhang; Rilei Yu; Hang Xiao; Xiaochun Wan; Xian Wu

doi:10.1155/2020/8871088

Exploring the Antihyperglycemic Chemical Composition and Mechanisms of Tea Using Molecular Docking

Evid Based Complement Alternat Med. 2020 Dec 2:2020:8871088. doi: 10.1155/2020/8871088. eCollection 2020.

Authors

Yue Sun¹, Lufei Wang^{1

2}, Lily K Shaughnessy³, Yan Lin¹, Qingliang Xu⁴, Xueping Shi⁵, Liang Zhang¹, Rilei Yu⁴, Hang Xiao⁶, Xiaochun Wan¹, Xian Wu⁷

Affiliations

¹ State Key Laboratory of Tea Plant Biology and Utilization, Anhui Engineering Laboratory for Agro-Products Processing, Anhui Agricultural University, Hefei 230036, China.
² MOE Key Laboratory of Contemporary Anthropology, B & R International Joint Laboratory of Eurasian Anthropology, School of Life Sciences, Fudan University, Shanghai 200438, China.
³ Department of Chemistry and Biochemistry, Miami University, Oxford, OH 45056, USA.
⁴ School of Pharmacy, Ocean University of China, Qingdao 266100, China.
⁵ School of Engineering and Technology, Jiangsu Institute of Commerce, Nanjing 211168, China.
⁶ Department of Food Science, University of Massachusetts, Amherst, MA 01003, USA.
⁷ Department of Kinesiology, Nutrition and Health, Miami University, Oxford, OH 45056, USA.

Abstract

Tea, a widely consumed beverage, has long been utilized for promoting human health with a close correlation to hyperglycemia. The Tea Metabolome Database (TMDB), the most complete and comprehensive curated collection of tea compounds data containing 1271 identified small molecule compounds from the tea plant (Camellia sinensis), was established previously by our research team. More recently, our studies have found that various tea types possess an antihyperglycemic effect in mice. However, the bioactive ingredients from tea have potential antihyperglycemic activity and their underlying molecular mechanisms remain unclear. In this study, we used a molecular docking approach to investigate the potential interactions between a selected 747 constituents contained in tea and 11 key protein targets of clinical antihyperglycemic drugs. According to our results, the main antihyperglycemic targets of tea composition were consistent with those of the drug rosiglitazone. The screening results showed that GCG, ECG3'Me, TMDB-01443, and CG had great target binding capacity. The results indicated that these chemicals of tea might affect hyperglycemia by acting on protein targets of rosiglitazone.