title: In-silico ADME Studies for New Drug Discovery: From Chemical Compounds to Chinese Herbal Medicines.
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.
authors.affiliation: School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing 210023, China.
authors.forename: Guojun
authors.initials: G
authors.lastname: Yan
authors.affiliation: Tumor Marker Research Center, Cancer Institute and Hospital, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100021, China.
authors.forename: Xiaobing
authors.initials: X
authors.lastname: Wang
authors.affiliation: College of Mechanical and Power Engineering, Nanjing Tech University, Nanjing 211800, China.
authors.forename: Zhou
authors.initials: Z
authors.lastname: Chen
authors.affiliation: School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing 210023, China.
authors.forename: Xianhui
authors.initials: X
authors.lastname: Wu
authors.affiliation: School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing 210023, China.
authors.forename: Jinhuo
authors.initials: J
authors.lastname: Pan
authors.affiliation: College of Agricultural and Life Sciences, University of Florida, Gainesville, FL 32611, United States.
authors.forename: Yushen
authors.initials: Y
authors.lastname: Huang
authors.affiliation: Texas A&M University Libraries, College Station, TX 77845, United States.
authors.forename: Gang
authors.initials: G
authors.lastname: Wan
authors.affiliation: Ohio State University, 151 W Woodruff Ave, Columbus, OH 43210, United States.
authors.forename: Zhaogang
authors.initials: Z
authors.lastname: Yang
mesh_terms: D000818:Animals; D003198:Computer Simulation; D055808:Drug Discovery; D004365:Drugs, Chinese Herbal / Q000493:pharmacokinetics*; D006801:Humans; D008958:Models, Molecular
chemical_list: D004365:Drugs, Chinese Herbal
keywords: ADME; CHM; In silico; prediction