Molecular Docking Studies of Enzyme Binding Drugs on Family of Cytochrome P450

Abstract

The combination of experimental and computational strategies has been of great value in the identification and development of metabolism of drugs. Nowadays modern drug design, molecular docking methods are helpful in exploring the ligand conformations adopted within the binding sites of macro-molecular targets such as DNA, proteins, and enzymes, there by reducing cost, time and wayward efforts of chemist. Since the development of the algorithms in the 1980s, molecular docking became an important tool in drug discovery like investigation of crucial molecular events, including ligand binding modes and the corresponding intermolecular interactions that stabilize the ligand-receptor complex, can be conveniently performed. In present study we have tried to investigate the drug binding pocket of various cytochrome (CYP) enzymes found in humans. All structures of drugs are optimized at B3LYP/6-31** level of theory using Gaussian program suite. Docking of substrate-enzyme duo was done using AUTODOCK 4.0. Computational docking revealed that almost all drugs have same binding pocket with varied binding affinities due to change in interactions and interacting distance from heme prosthetic moiety with transition metal iron as chelating ion.

Molecular Docking and Molecular Dynamics Simulations in Related to Leishmania donovani: An Update and Literature Review

“…A computer method that is essential in the development of new drugs is molecular docking. Through an examination of their potential conformations and interactions, it entails predicting the optimal orientation and binding affinity of a tiny molecule (ligand) to a target protein (receptor) [27]. The parasite Leishmania donovani causes the neglected tropical disease VL, and molecular docking has been proven to be a useful technique for locating prospective therapeutic targets, creating new medications, and improving already-effective therapies [28].…”