A New Practice: Study on the Molecular Mechanism of Traditional Chinese Medicine by Computational Pharmacology Methods: Part 1: Pharmacokinetic Modeling and Chemical Space Distribution
机构：[1]The Second Clinical Hospital, Guangzhou University of Chinese Medicine, Guangzhou 510006, R.P. China[2]College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, R.P. China
To study the drug-like features and ADME properties of Tongguan Capsule (TGC), a Traditional Chinese Medicine (TCM) for coronary heart disease (CHD). A systemic computational pharmacology approach about pharmacokinetic (PK) modeling was introduced to investigate the global nature of TGC, including chemical space distribution, prediction of ADME and construction of network. As a result, the natural components from TGC had similar chemical properties with synthetic drugs; prediction of ADME for TGC afforded an initial and plain view on the metabolism and safety through a macroscopic and holistic view, which involves complicated processes and mechanisms in vivo; the networks make the chemical similarity between natural components and synthetic drugs well visualized. Therefore, Computational approaches can promote our understanding on complex components and bioactivity, even the mechanism and metabolizing process in vivo of TGC.
基金：
Guangzhou University of Chinese Medicine [09CX065]
第一作者机构：[1]The Second Clinical Hospital, Guangzhou University of Chinese Medicine, Guangzhou 510006, R.P. China
通讯作者：
通讯机构：[1]The Second Clinical Hospital, Guangzhou University of Chinese Medicine, Guangzhou 510006, R.P. China[2]College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, R.P. China[*1]College of Chemistry and Molecular Engineering, Peking University, Beijing100871, R.P. China
推荐引用方式(GB/T 7714)：
Wu Ding-Hong,Xu Xiao-Jie.A New Practice: Study on the Molecular Mechanism of Traditional Chinese Medicine by Computational Pharmacology Methods: Part 1: Pharmacokinetic Modeling and Chemical Space Distribution[J].LETTERS IN DRUG DESIGN & DISCOVERY.2011,8(7):652-658.doi:10.2174/157018011796235266.
APA：
Wu, Ding-Hong&Xu, Xiao-Jie.(2011).A New Practice: Study on the Molecular Mechanism of Traditional Chinese Medicine by Computational Pharmacology Methods: Part 1: Pharmacokinetic Modeling and Chemical Space Distribution.LETTERS IN DRUG DESIGN & DISCOVERY,8,(7)
MLA：
Wu, Ding-Hong,et al."A New Practice: Study on the Molecular Mechanism of Traditional Chinese Medicine by Computational Pharmacology Methods: Part 1: Pharmacokinetic Modeling and Chemical Space Distribution".LETTERS IN DRUG DESIGN & DISCOVERY 8..7(2011):652-658
