Exploring Novel N-Myristoyltransferase Inhibitors: A Molecular Dynamics Simulation Approach.

ABSTRACT: N-Myristoyltransferase (NMT) is a cytosolic monomeric enzyme involved in the allocation of the myristoyl group to the aminoterminal of glycine in several viral and eukaryotic cellular proteins. NMT has been validated as a potential drug target against kinetoplastid for parasitic protozoa. A multistep virtual screening protocol based on the pharmacophore modeling, molecular docking, and molecular dynamics simulation was carried out. Initially, Maybridge database was virtually screened via a validated pharmacophore model. The effective pharmacophore models were accompanied with exclusion volumes to improve their receiver operating characteristic curve to identify potential NMT inhibitors. The hits identified as actives based on the 3D-pharmacophore model were evaluated by molecular do

SUBMITTER: Khalil R 

PROVIDER: S-EPMC6714517 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature