Synthesis of Copper(II) Coordination Complex, Its Molecular Docking and Computational Exploration for Novel Functional Properties: A Dual Approach

Abstract

AbstractThe present investigation uses a dual approach to study the copper (II) complex [Cu(phen)3]. (ClO4)2.HL.CH3CN (1) and its cationic complex‐ [Cu(II)(phen)3]2+ (1 a), where, HL = 4‐Bromo‐2((Z) ‐(naphthalene‐4‐ylimino)methyl)phenol, phen=1,10‐phenanthroline. The complex (1) crystallized in the triclinic system of the space group P‐1 with two molecules in the unit cell and reveals a distorted octahedral geometry. Inspiring by recent developments to find a potential inhibitor for the COVID‐19 virus, we have also performed molecular docking study of [Cu(phen)3]+2 to see if our novel complex shows an affinity for the main protease (Mpro) of COVID‐19 spike protein. Interestingly, the results are found quite encouraging where the binding affinity and inhibition constant were found to be −8.400 kcal/mol and 0.661 μM, respectively, for the best‐docked confirmation of [Cu(II)(Phen)3]+2 complex with Mpro protein. This binding affinity is reasonably well as compared to recently known antiviral drugs. For instance, the binding affinity of [Cu(II)(Phen)3]+2 complex is found to be better than recently docking results of chloroquine (−6.293 kcal/mol), hydroxychloroquine (−5.573 kcal/mol) and remdesivir (−6.352 kcal/mol) with Mpro protein. Thus, we believe the broad‐spectrum functional properties of our complex will provoke not only the interest of material chemists in materials designing but also incite the drug designing community.