基于计算机的 CYP450 介导药物代谢的预测工具的比较与总结。
Comparison and summary of in silico prediction tools for CYP450-mediated drug metabolism.
机构信息
Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
出版信息
Drug Discov Today. 2023 Oct;28(10):103728. doi: 10.1016/j.drudis.2023.103728. Epub 2023 Jul 28.
Abstract
The cytochrome P450 (CYP450) enzyme system is responsible for the metabolism of more than two-thirds of xenobiotics. This review summarizes reports of a series of in silico tools for CYP450 enzyme-drug interaction predictions, including the prediction of sites of metabolism (SOM) of a drug and the identification of inhibitor/substrates for CYP subtypes. We also evaluated four prediction tools to identify CYP inhibitors utilizing 52 of the most frequently prescribed drugs. ADMET Predictor and CYPlebrity demonstrated the best performance. We hope that this review provides guidance for choosing appropriate enzyme prediction tools from a variety of in silico platforms to meet individual needs. Such predictions are useful for medicinal chemists to prioritize their designed compounds for further drug discovery.
摘要
细胞色素 P450（CYP450）酶系统负责代谢超过三分之二的外源物质。本综述总结了一系列用于 CYP450 酶-药物相互作用预测的计算工具的报告，包括药物代谢部位（SOM）的预测和 CYP 亚型抑制剂/底物的鉴定。我们还评估了四种利用 52 种最常开处方药物来识别 CYP 抑制剂的预测工具。ADMET Predictor 和 CYPlebrity 表现出最佳性能。我们希望本综述为从各种计算平台中选择合适的酶预测工具提供指导，以满足个人需求。这些预测对于药物化学家将他们设计的化合物优先用于进一步的药物发现非常有用。
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