Novel ortho- phenylenediamine derivatives as spike glycoprotein coronavirus 2019-nCoV inhibitors: molecular docking study

Abstract

A series of new ortho-phenylenediamine derivatives has been designed. The crystal structure of the post fusion core of 2019-nCoV S2 subunit and perfusion 2019-nCoV spike glycoprotein with a single receptor-binding domain was used as target protein for molecular docking of ortho- phenylenediamine derivatives. in addition a protein-ligand interaction analysis was performed using Auto Dock 4.2 software. Based on the docking score and after three-dimensional similarity analysis, NHM7[(10,10'-((1E,1'E)-(1,2-Phenylenebis(azanylylidene)) bis(methanylylidene)) bis(anthracen-9(8aH)-one)] had the highest binding energy. The calculated binding energy of ortho- phenylenediamine indicates effective binding of proposed inhibitors to the fusion core of 2019-nCoV S2 subunit and pre-fusion 2019-nCoV spike glycoprotein with a single receptor-binding domain.