New Schiff base copper(II) and nickel(II) complexes for biomedical applications with reference to SARS-CoV-2 and HIV virus

Abstract

A series of nickel(II) and copper(II) complexes viz. [Ni(L1)2](1), [Cu(L1)2](2), [Ni(L2)2](3) and [Cu(L2)2](4) (where L1H=(E)-N-phenyl-2-(thiophen-2-ylmethylene)hydrazine-1-carboxamide, L2H=(E)-2-((3-methylthiophen-2-yl) methylene)- N-phenylhydrazine-1-carbothioamide), have been synthesized and designed as potential inhibitors against SARS-CoV-2 and HIV-1 virus. The quantum computational calculations are used for structure-property relationship. A detailed structural and non-covalent supramolecular interaction in the ligand (L1H) is investigated by single crystal structure analysis and computational approaches. Hirshfeld surface analysis is done in the crystal structure of the ligand (L1H), while 3D topology of the crystal packing is visualized through an energy framework. To find potential inhibitors of the SARS-CoV-2 and HIV- 1 virus, molecular docking of the ligands and their corresponding metal complexes with SARS-CoV-2 and HIV-1 virus is performed. The X-ray crystallographic structure of the main protease of the SARS-CoV-2 (PDB ID: 7VNB) and HIV-1 virus (PDB ID: 1REV) is retrieved from the protein data bank and used as receptor proteins. The molecular docking results has shown that Schiff bases and their complexes with SARS-CoV-2 and HIV-1 virus exhibited good binding affinity at binding site of receptor protein. It is also observed that the binding affinities of the Schiff bases and metal complexes towards SARS-CoV-2 are comparatively higher than the HIV virus. This study may offer the new antivirus drug candidates against SARS-CoV-2 and HIV-1 virus.