Ontology highlight
ABSTRACT:
SUBMITTER: Liu S
PROVIDER: S-EPMC9917107 | biostudies-literature | 2023 Jan
REPOSITORIES: biostudies-literature
International journal of molecular sciences 20230122 3
Carbamazepine (CBZ), a commonly prescribed antiepileptic drug, in human liver, is mainly metabolized by two isoforms of cytochrome P450 (CYP), CYP3A4 and CYP3A5. Therefore, the binding of CBZ with these two enzymes plays crucial role in the biotransformation of the drug into its active metabolite. In the present work, classical molecular dynamics (MD) simulation was used to investigate the detailed interaction mechanism between CBZ and these two CYP isoforms at the atomic level. The results reve ...[more]