Exploration of small-molecule entry disruptors for chikungunya virus by targeting matrix remodelling associated protein.

ABSTRACT:

Background and purpose

A genome-wide clustered regularly interspaced short palindromic repeats- associated protein 9-based screen has revealed that the cell adhesion molecule matrix remodelling associated protein 8 (Mxra8) acts as an entry mediator for many alphaviruses including chikungunya virus. The first X-ray crystal structure reported for Mxra8 a few months ago has a low-resolution of 3.49Å.

Experimental approach

Homology modelling of Mxra8 protein was done employing the SWISS-MODEL and PRIME module of Maestro. To design novel Mxra8 inhibitors pharmacophore guided fragment-based drug design and structure-based virtual screening of Food and Drug Administration approved drug libraries were undertaken. Molecular docking and molecular dynamics (MD) simulations study were c

SUBMITTER: Kumar A 

PROVIDER: S-EPMC7540810 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature