
Structural and energetic analysis to provide insight residues of CYP2C9, 2C11 and 2E1 involved in valproic acid dehydrogenation selectivity
Keywords: Drug metabolism; CYP450 enzymes; Molecular dynamics simulations; Molecular mechanics generalized born surface area; CYP; cytochrome P-450; CYP2C9; cytochrome P-450 C9; CYP2C11; cytochrome P-450 C11; CYP2E1; cytochrome P-450 E1; MD; molecular dynamics; MM-