Structure-Based Drug Design for Cytochrome P450 Family 1 Inhibitors

Bioinorganic Chemistry and Applications
Zbigniew Dutkiewicz, Renata Mikstacka

Abstract

Cytochromes P450 are a class of metalloproteins which are responsible for electron transfer in a wide spectrum of reactions including metabolic biotransformation of endogenous and exogenous substrates. The superfamily of cytochromes P450 consists of families and subfamilies which are characterized by a specific structure and substrate specificity. Cytochromes P450 family 1 (CYP1s) play a distinctive role in the metabolism of drugs and chemical procarcinogens. In recent decades, these hemoproteins have been intensively studied with the use of computational methods which have been recently developed remarkably to be used in the process of drug design by the virtual screening of compounds in order to find agents with desired properties. Moreover, the molecular modeling of proteins and ligand docking to their active sites provide an insight into the mechanism of enzyme action and enable us to predict the sites of drug metabolism. The review presents the current status of knowledge about the use of the computational approach in studies of ligand-enzyme interactions for CYP1s. Research on the metabolism of substrates and inhibitors of CYP1s and on the selectivity of their action is particularly valuable from the viewpoint of cancer c...Continue Reading

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Citations

Jun 2, 2020·Frontiers in Pharmacology·Charleen G Don, Martin Smieško
May 16, 2020·Frontiers in Chemistry·Eduardo Habib Bechelane MaiaAlex Gutterres Taranto
Jan 31, 2020·Oxidative Medicine and Cellular Longevity·Abdullah M Alzahrani, Peramaiyan Rajendran
Sep 10, 2020·International Journal of Molecular Sciences·Anna Helena MazurekDariusz Maciej Pisklak
Jul 25, 2021·International Journal of Molecular Sciences·Nerea UgartondoSusanna Balcells
May 29, 2019·Journal of Natural Products·Adam C CarterRobert H Cichewicz
Apr 8, 2020·ACS Omega·Eduardo H B MaiaAlex G Taranto

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Methods Mentioned

BETA
X-ray

Software Mentioned

LigandFit
CAVER
MetaSite
CDOCKER
UCSF Chimera
CHARMM
MM
PBSA

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