Abstract
The 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 (M-pro) 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 mu M, respectively, for the best-docked confirmation of [Cu(II)(Phen)(3)](+2) complex with M-pro 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 M-pro 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.