文献类型：期刊文献

英文题名：Fast and effective identification of the bioactive compounds and their targets from medicinal plants via computational chemical biology approach

作者：Zhang, Shoude[2];Lu, Weiqiang[3];Liu, Xiaofeng[3];Diao, Yanyan[3];Bai, Fang[3];Wang, Liyan[3];Shan, Lei[1];Huang, Jin[3];Li, Honglin[3];Zhang, Weidong[1,2]

机构：[1]Second Mil Med Univ, Sch Pharm, Dept Phytochem, Shanghai 200433, Peoples R China;[2]Shanghai Jiao Tong Univ, Sch Pharm, Shanghai 200240, Peoples R China;[3]E China Univ Sci & Technol, Sch Pharm, Shanghai Key Lab Chem Biol, Shanghai 200237, Peoples R China

年份：2011

卷号：2

期号：6

起止页码：471

外文期刊名：MEDCHEMCOMM

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000292953500003)】；

基金：This work was supported by the 863 Hi-Tech Program of China (grants 2007AA02Z304 and 2007AA02Z147), the Special Fund for Major State Basic Research Project (grant 2009CB918501 and 2011CB910200), the National Natural Science Foundation of China (grants 20803022 and 90813005), the Major National Scientific and Technological Project of China (grant 2009ZX09501-001), the Shanghai Committee of Science and Technology (grants 09dZ1975700, 10431902600 and 08JC1407800), the Innovation Program of Shanghai Municipal Education Commission (10ZZ41), and the Fund of State Key Laboratory of Phytochemistry and Plant Resources in West China. Honglin Li is also sponsored by Shanghai Rising-Star Program (grant 10QA1401800), Program for New Century Excellent Talents in University and the Fundamental Research Funds for the Central Universities.

语种：英文

摘要：The potential drug target database (PDTD) was searched by the TarFisDock server, a reverse docking approach, to identify putative targets for a collection of 19 natural products derived from two medicinal plants Bacopa monnieri (L.) Wettst (BMW) and Daphne odora Thunb. var. marginata (DOT), which are both used for the treatment of diabetes and inflammation in Traditional Chinese Medicine (TCM). Out of the top 5% of target candidates, dipeptidyl peptidase IV (DPP-IV) was the most frequent potential target and the predicted results were subsequently confirmed by in vitro enzyme assay. As a result, five natural products show moderate inhibitory activities against DPP-IV with IC50 values ranging from 14.13 mu M to 113.76 mu M. Subsequently, thirteen analogues of active compounds out of our in-house natural products database (NPD) were also identified with inhibitory activity against DPP-IV, with IC50 values ranging from 26.92 mu M to 87.72 mu M. The results indicate that the computational chemical biology approach is a good complement to the experimental target identification strategies for elucidating the mechanism of the natural products, especially for those components without unambiguous binding targets whilst having some traditional efficacy in TCM.