Concurrent Cooperativity and Substrate Inhibition in the Epoxidation of Carbamazepine by Cytochrome P450 3A4 Active Site Mutants Inspired by Molecular Dynamics Simulations

[Image: see text] Cytochrome P450 3A4 (CYP3A4) is the major human P450 responsible for the metabolism of carbamazepine (CBZ). To explore the mechanisms of interactions of CYP3A4 with this anticonvulsive drug, we carried out multiple molecular dynamics (MD) simulations, starting with the complex of C...

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Detalles Bibliográficos
Autores principales: Müller, Christian S., Knehans, Tim, Davydov, Dmitri R., Bounds, Patricia L., von Mandach, Ursula, Halpert, James R., Caflisch, Amedeo, Koppenol, Willem H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4310618/
https://www.ncbi.nlm.nih.gov/pubmed/25545162
http://dx.doi.org/10.1021/bi5011656

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4310618/
https://www.ncbi.nlm.nih.gov/pubmed/25545162
http://dx.doi.org/10.1021/bi5011656

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