Design, structure and antivirus molecular docking of chloridobis(1,10-phenanthroline)-(thiocyanato)-copper(II)

The reaction of sodium thiocyanate with CuCl2<middle dot>2H(2)O salt using 1,10-phenanthtroline as a co-ligand led to chloridobis(1,10-phenanthroline)-(thiocyanato) copper(II), [Cu(Phen)(2)(Cl)(NCS)] (1). The structure of 1 was characterized by single crystal X-ray crystallography, UV-Visible and fluorescence spectroscopy. 1 crystallized in the monoclinic crystal system with space group P2(1)/n and revealed a distorted octahedral coordination geometry. Electronic properties such as HOMO and LUMO energies were derived through DFT calculations. Hirshfeld surface analysis and 2D fingerprint plot was used to analyze the intermolecular interactions within the crystal structure. To develop anti-SARS-CoV-2 and anti-HIV drugs, we performed molecular docking studies for antiviral activity against the main protease (M-pro) of the SARS-CoV-2 (PDB ID: 6LU7 and 7LKD) and HIV-1 protease (PDB ID: 8FUI) viruses. The molecular docking calculations reveal that 1 with the M-pro of SARS-CoV-2 virus and HIV-1 protease virus resulted in calculated binding energies (Delta G) of -7.6, -7.5 and -7.2 kcal/mol with inhibition constant/dissociation constant (K-i/K-d) values of 4.567, 4.432 and 4.632 mu M, respectively. The in-vitro antibacterial study was conducted to check the efficacy of 1 against some selected bacteria. Further, the in-silico antiviral efficacy analysis shows the potential of this complex as an antiviral drug. 1 may be used as anti-SARS-CoV-2 and anti-HIV-1 agents.