ABSTRACT
The aim of this study was to synthesize and examine the molecular docking of a Mo(VI) complex [Mo(dien)O3] (1), {N1-[2-(amino)ethyl]ethane-1,2-diamine}-[tris(oxido)]-molybdenum(VI) as a potential antivirus drug against the SARS-CoV-2, HIV and polio viruses. [Mo(dien)O3] (1) was fully characterized, including single crystal x-ray crystallography. The complex was crystallized in the orthorhombic crystal system with Pbcm space group and has distorted octahedral coordination geometry. DFT calculations have been explored for structure-property relationships. The Hirshfeld surface analysis and 2D fingerprint plots were also performed to investigate intermolecular interactions in the crystal structure. Antibacterial activities of 1 were also studied. In order to have insight into the potential application of 1 as an effective antivirus agent, we have examined the molecular docking of 1 with SARS-CoV-2 Mpro (PDB ID: 7N0I), HIV virus (PDB ID: 6MCF), Polio virus (PDB ID: 1HXS), and DNA duplex dodecamer (PDB ID: 1BNA). The molecular docking results reveal that 1 with Mpro of SARS-CoV-2, HIV-1 RNA and Polio virus resulted in binding energies (ΔG) of −9.9 kcal/mol, −8.8 kcal/mol and −8.4 kcal/mol with good inhibition constant (Ki) of 6.539 µM, 5.113 µM and 4.237 µM, respectively. Overall, in silico molecular docking predicts potential antivirus effects of 1 against the virus of SARS CoV-2, HIV, and Polio. © 2023 Informa UK Limited, trading as Taylor & Francis Group.
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. © 2022 Indian Journal of Chemistry (IJC). All right reserved.