In silico ADME studies for new drug discovery: From chemical compounds to Chinese herbal medicines

Guojun Yan, Xiaobing Wang, Zhou Chen, Xianhui Wu, Jinhuo Pan, Yushen Huang, Gang Wan, Zhaogang Yang

Research output: Contribution to journalReview article

6 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)535-539
Number of pages5
JournalCurrent Drug Metabolism
Volume18
Issue number6
DOIs
StatePublished - Jun 1 2017
Externally publishedYes

Fingerprint

Chemical compounds
Herbal Medicine
Drug Discovery
Metabolism
Computer Simulation
Metabolites
Molecular modeling
Cytochromes
Drug Design
Substrate Specificity
Molecules
Substrates
Enzymes
Pharmaceutical Preparations
Research

Keywords

  • ADME
  • CHM
  • In silico
  • Prediction

ASJC Scopus subject areas

  • Pharmacology
  • Clinical Biochemistry

Cite this

In silico ADME studies for new drug discovery : From chemical compounds to Chinese herbal medicines. / Yan, Guojun; Wang, Xiaobing; Chen, Zhou; Wu, Xianhui; Pan, Jinhuo; Huang, Yushen; Wan, Gang; Yang, Zhaogang.

In: Current Drug Metabolism, Vol. 18, No. 6, 01.06.2017, p. 535-539.

Research output: Contribution to journalReview article

Yan, Guojun ; Wang, Xiaobing ; Chen, Zhou ; Wu, Xianhui ; Pan, Jinhuo ; Huang, Yushen ; Wan, Gang ; Yang, Zhaogang. / In silico ADME studies for new drug discovery : From chemical compounds to Chinese herbal medicines. In: Current Drug Metabolism. 2017 ; Vol. 18, No. 6. pp. 535-539.
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