Molecular docking approach study of binding performance of antifungal proteins

Abstract

Herein, we present the molecular docking study to find out the comparative study of binding performance between three antifungal proteins like ginkbilobin-2 (PDB ID:3A2E), ripening-associated proteins (PDB ID:1Z3Q) which are plant producing antifungal proteins, where as protein s100-a12 (PDB ID:1E8A) is a human producing antifungal protein with the below discussed compound. The binding energy is found -5.29 kcal/mol, for protein having PDBID: 1E8A. For protein PDB ID:1Z3Q with our studied ligand, the binding energy is found -5.56 kcal/mol and for protein PDBID: 3A2E the binding energy is -5.08 kcal/mol. During our docking study we found three hydrogen bonding pattern are present in the 1E8A, where as four in both the case like 1Z3Q and 3A2E. Besides hydrogen bonds, hydrophobic interactions are present during the interactions.