Cytochrome P450 oxidases (CYPs) are heme-containing enzymes responsible for clearing drug molecules through oxidative metabolism. Understanding the interactions between drug molecules and CYPs is critical for evaluating drug efficacy, clearance, toxicity, and drug-drug interactions. Although dozens of crystal structures of the five predominant CYP isoforms have been solved, most of the modeling tools that predict drug-CYP interactions completely neglect this structural information. In this work, both 2D methods and 3D methods are used to predict the isoform selectivity, small molecule reactivity, and regioselectivity of CYPs.

Structure-based predictions of CYP selectivity, reactivity, and regioselectivity

2019 Fall National Meeting

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