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:School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing 210023, Tumor Marker Research Center, Cancer Institute and Hospital, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100021, College of Mechanical and Power Engineering, Nanjing Tech University, Nanjing 211800, School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing 210023, School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing 210023, College of Agricultural and Life Sciences, University of Florida, Gainesville, FL 32611, Texas A&M University Libraries, College Station, TX 77845, Ohio State University, 151 W Woodruff Ave, Columbus, OH 43210
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.
