In silico designing and interaction of coumarin-amino acid(S) conjugates with integrin like protein of cryptococcus neoformans: Insights on antifungal drug design

Abstract

In the present work, a library of 117 coumarin-amino acid(s) conjugates was designed, and molecular docking study was performed to investigate their possible role as fungal integrin like receptor antagonists. The objective of this study is in-silico designing and docking of coumarin-amino acid conjugates against integrin like protein of Cryptococcus neoformans. In the absence of a crystallographic structure of integrin of the fungal pathogen, a homology model of protein OXH63806.1 of Cryptococcus neoformans was developed using the currently available X-ray structure of human integrin as a template. The quality of the 3D model obtained by homology modeling was evaluated by the PROCHECK program. A docking study using coumarin-amino acid(s) conjugates as ligands on the binding site of the modeled receptor was carried out to understand the protein-ligand binding interactions. Some of the compounds have shown very good binding energies ranging from-10.32 to-10.94 Kcal/mol towards the target receptor. These results may be helpful in the designing and development of new antifungal agents as integrin like protein antagonists. © 2020 by the authors.