Marine sponge derived natural products as inhibitors of mycothiol-S-conjugate amidase.

ABSTRACT: Marine sponges have potential sources for secondary metabolites and are considered as a drug treasure house. In this work, 3D model of Mycothiol-S-conjugate amidase (Mca) was determined by comparative homology modeling program MODELLER based on the crystal structure of 1-D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase (MshB) from Mycobacterium tuberculosis as a template. The computed model's energy was minimized and validated to obtain a stable model structure. Stable model was used for docking of nineteen bioactive compounds isolated from marine sponges against Mca using AutoDock 4.2. The docked complexes were validated and enumerated based on the AutoDock Scoring function to pick out the best marine inhibitors based on binding energy. Thus from the entire marine co

SUBMITTER: Saxena A 

PROVIDER: S-EPMC5609290 | biostudies-literature | 2017

REPOSITORIES: biostudies-literature