Quantum Mechanics/Molecular Mechanics Modeling of Regioselectivity of Drug Metabolism in Cytochrome P450 2C9

[Image: see text] Cytochrome P450 enzymes (P450s) are important in drug metabolism and have been linked to adverse drug reactions. P450s display broad substrate reactivity, and prediction of metabolites is complex. QM/MM studies of P450 reactivity have provided insight into important details of the...

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Main Authors: Lonsdale, Richard, Houghton, Kerensa T., Żurek, Jolanta, Bathelt, Christine M., Foloppe, Nicolas, de Groot, Marcel J., Harvey, Jeremy N., Mulholland, Adrian J.
Format: Artigo
Jezik:Inglês
Izdano: American Chemical Society 2013
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC3670427/
https://ncbi.nlm.nih.gov/pubmed/23641937
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ja402016p
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