Cytochrome P450 3A4 (CYP3A4) plays an essential role in drug metabolism, and is responsible for biotransformations of about half of currently available FDA-approved drugs.  In order to facilitate a more complete understanding of the role of non-specific interactions and conformational flexibility in drug binding to CYP3A4, all-atom explicitly-solvated Molecular Dynamics simulations are performed in a model membrane environment and in free solution.  Both the unbound and ritonavir-bound CYP3A4 are simulated with this technique, and protein residue and drug docking analyses are performed with both systems.  We anticipate this approach will be helpful in predicting metabolic profiles of new drug compounds.

Molecular simulations of cytochrome P450 3A4

243rd National Meeting (2012)

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