In silico characterization, homology modelling and structure-based functional annotation of Labeo rohita TLR4 protein

Abstract

Toll-like receptor (TLR4) is one of the pattern recognition receptors and is activated by exogenous molecules from pathogens or endogenous molecules released by injured or narcotic cells. Toll-like receptor 4 (TLR4) activate strong inflammatory response for innate immunity. In the present study structural analysis, homology modelling and molecular docking of Labeo rohita TLR4 protein were carried out. TLR4 biochemical analyses revealed the following: Mol. Wt. 94.75 kDa, theoretical isoelectric point (PI) 8.6 and grand average of hydropathicity (GRAVY) values of 0.052. Virtual screening of agonist ligands and molecular docking revealed oxycodone ligand as being highest binding energy value – 8.0 Kcal/mol. Molecular interactions depict conventional hydrogen bonding of Oxycodone was observed with PRO564, LEU563, GLU699, ASN697, PHE604, CYS605, GLY701, VAL702, PRO703 and PRO704.