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Molecular Modeling of Cytochrome P450 and Drug Metabolism

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The cytochrome P450 family is a large and diverse group of hemoproteins that are located in virtually all types of organism, such as bacteria, eukaryotes and even Archaea. These proteins are found throughout the body, however the highest concentrations are associated with liver. As the Human Genome Project completed, there are 57 genes and more than 59 pseudogenes divided among 18 families of CYP genes and 43 subfamilies have been detected. In humans, CYPs are the major enzymes involved in drug metabolism and bioactivation, accounting for almost 75% of the total drug metabolism. The variability in drug metabolisms that are mainly induced by the CYP polymorphisms is reflected on the differences of the maximal plasma concentrations, half lives of some drugs and their clearance. Besides, it can also lead to adverse drug reactions that are considered as a major factor in drug toxicity. So, the genotype-activity relationships of the CYP proteins have become a hot topic in recent years. It is important to further understand why a certain genotype influences enzyme activity and how to predict more structure-activity relationships.

Keywords: Cytochrome P450; Drug metabolism; Molecular modeling; Polymorphism

Document Type: Research Article


Publication date: May 1, 2010

More about this publication?
  • Current Drug Metabolism aims to cover all the latest and outstanding developments in drug metabolism and disposition. The journal serves as an international forum for the publication of timely reviews in drug metabolism. Current Drug Metabolism is an essential journal for academic, clinical, government and pharmaceutical scientists who wish to be kept informed and up-to-date with the latest and most important developments. The journal covers the following areas:

    In vitro systems including CYP-450; enzyme induction and inhibition; drug-drug interactions and enzyme kinetics; pharmacokinetics, toxicokinetics, species scaling and extrapolations; P-glycoprotein and transport carriers; target organ toxicity and interindividual variability; drug metabolism and disposition studies; extrahepatic metabolism; phase I and phase II metabolism; recent developments for the identification of drug metabolites and adducts.

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