Quantum Mechanics/Molecular Mechanics Modeling of Regioselectivity of Drug Metabolism in Cytochrome P450 2C9-Reference-Cited by-同舟云学术

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

Published:2013-05-16 Issue:21 Volume:135 Page:8001-8015
ISSN:0002-7863
Container-title:Journal of the American Chemical Society
language:en
Short-container-title:J. Am. Chem. Soc.

Author:

Lonsdale Richard¹,Houghton Kerensa T.¹,Żurek Jolanta¹,Bathelt Christine M.¹,Foloppe Nicolas²,de Groot Marcel J.³,Harvey Jeremy N.¹,Mulholland Adrian J.¹

Affiliation:

1. Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock’s Close, Bristol, BS8 1TS, U.K.

2. Vernalis Research & Development Ltd., Cambridge CB21 6GB, U.K.

3. Pfizer Global Research & Development, Ramsgate Road, CT13 9NJ Sandwich, U.K.

Publisher

American Chemical Society (ACS)

Subject

Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis

Link

https://pubs.acs.org/doi/pdf/10.1021/ja402016p

Reference93 articles.

1. Cytochrome P450

2. Lonsdale, R.; Harvey, J. N.; Mulholland, A. J.InIron-Containing Enzymes: Versatile Catalysts of Hydroxylation Reactions in Nature;de Visser, S. P., Kumar, D., Eds.RSC Publishing:Cambridge, UK, 2011; Chapter 11, pp366–399.

3. Cytochrome P450 in Silico: An Integrative Modeling Approach

4. Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms

5. Mechanism and structure–reactivity relationships for aromatic hydroxylation by cytochrome P450

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