Identification of potential modulators of IFITM3 by in-silico modeling and virtual screening.

ABSTRACT: IFITM3 is a transmembrane protein that confers innate immunity. It has been established to restrict entry of multiple viruses. Overexpression of IFITM3 has been shown to be associated with multiple cancers, implying IFITM3 to be good therapeutic target. The regulation of IFITM3 activity is mediated by multiple post-translational modifications (PTM). In this study, we have modelled the structure of IFITM3, consistent with experimental predictions on its membrane topology. MD simulation in membrane-aqueous environment revealed the stability of the model. Ligand binding sites on the IFITM3 surface were predicted and it was observed that the best site includes important residues involved in PTM and has good druggable score. Molecular docking was performed using FDA approved ligands and natural

SUBMITTER: Tiwari V 

PROVIDER: S-EPMC9509314 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature