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

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Title New Schiff base copper(II) and nickel(II) complexes for biomedical applications with reference to SARS-CoV-2 and HIV virus
 
Creator Aprajita
Choudhary, Mukesh
 
Subject Schiff base
Metal complexes
SARS-CoV-2
HIV virus
Quantum computation study
 
Description 1241-1256
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.
 
Date 2022-12-15T06:10:11Z
2022-12-15T06:10:11Z
2022-12
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/61020
https://doi.org/10.56042/ijc.v61i12.61692
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJC Vol.61(12) [Dec 2022]