In-silico ADME Studies for New Drug Discovery: From Chemical Compounds to Chinese Herbal Medicines

Title:In-silico ADME Studies for New Drug Discovery: From Chemical Compounds to Chinese Herbal Medicines

Volume: 18 Issue: 6

Author(s): Guojun Yan, Xiaobing Wang, Zhou Chen, Xianhui Wu, Jinhuo Pan, Yushen Huang, Gang Wan and Zhaogang Yang*

Affiliation:

• Ohio State University, 151 W Woodruff Ave, Columbus, OH 43210,United States

Keywords: In silico, ADME, prediction, CHM

Abstract: Nowadays, in silico tools are widely used to provide the potential structure of the metabolites formed depending on the site of metabolism. These methods can also highlight the molecular moieties that help to direct the molecule into the cytochrome cavity so that the site of metabolism is in proximity to the catalytic center. In this minireview, we summarized three aspects of the in silico methods in the application of prediction of ADME (absorption, distribution, metabolism and excretion) properties of compounds: structure-based approaches for predicting molecular modeling of drug metabolizing enzymes; in silico metabolite prediction; and pharmacophore models for analysis substrate specificity. Moreover, we also extended the in silico studies in Chinese herbal medicines (CHM) research.

Cite this article as:

Yan Guojun , Wang Xiaobing , Chen Zhou , Wu Xianhui , Pan Jinhuo , Huang Yushen, Wan Gang and Yang Zhaogang*, In-silico ADME Studies for New Drug Discovery: From Chemical Compounds to Chinese Herbal Medicines, Current Drug Metabolism 2017; 18 (6) . https://dx.doi.org/10.2174/1389200218666170316094104