Modelling cytochromes P450 binding modes to predict P450 inhibition,metabolic stability and isoform selectivity
Affiliation:
1. Department of Chemistry and Biochemistry, Center for Biomolecular Structure and Organization, University of Maryland, College Park, MD 20742, USA;2. Department of Biochemistry and Molecular Pharmacology, University of Massachusetts Medical School, Worcester, MA 01605, USA
Abstract:
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Highlights► P450 Binding Mode (BM) is how the ligand ‘approaches’ the heme. ► BMs are ranked according to the accessibility of corresponding atoms/groups. ► Metabolism and inhibition come from competition between BMs. ► Metabolism occurs when a BM is productive. ► P450 inhibition might be due to type II, time-dependent, productive or nonproductive BMs.
