4.3 Review

Molecular Modeling Studies on Cytochrome P450-mediated Drug Metabolism

期刊

CURRENT DRUG METABOLISM
卷 22, 期 9, 页码 683-697

出版社

BENTHAM SCIENCE PUBL LTD
DOI: 10.2174/1389200222666210219122909

关键词

Drug metabolism; cytochromes; molecular modeling; metabolic profiles; cytochrome P450; therapeutic targets

资金

  1. Department of Science and Technology (DST) , New Delhi, India

向作者/读者索取更多资源

Drug metabolism studies are crucial for enhancing therapeutic efficacy of new drugs by optimizing metabolic profiles. Molecular modeling approaches play a key role in predicting metabolic profiles and assisting in the design of novel drug candidates with efficient metabolic profiles.
Drug metabolism studies play a critical role in the optimization of the therapeutic efficacy of newer drug candidates. Many drug candidates and drugs were withdrawn from the pre-clinical/clinical stage or market due to the poor metabolic profiles. The poor metabolic profiles may make the clinical candidates/drugs inactive or toxic. Therefore, it is necessary to optimize the metabolic profiles at the initial phase of drug discovery and development processes. Recently, molecular modeling approaches were found to be useful in the optimization of metabolic profiles of clinical candidates. The molecular modeling approaches were employed in the identification of various metabolic profiles. In the present study, the current status of the research work on drug metabolism based on molecular modeling methodologies has been reviewed. The basics of drug metabolism and its importance in the physiological process of the human body have been described. Moreover, the involvement of molecular modeling approaches like pharmacophore-based modeling, QSAR, molecular docking, virtual screening, quantum chemical analysis, molecular dynamics, etc., in predicting metabolic profiles of therapeutic agents is analyzed. The present review provides computational insights in the prediction of substrate specificity, metabolic activity, SOM, metabolites, toxicity, etc., on cytochrome P450-mediated drug metabolism. The study may help the researchers to design novel drug candidates for the various classes of therapeutic targets with efficient metabolic profiles.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.3
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据