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An in silico design of antivirus nickel (II) complexes as therapeutic drug candidates

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Title An in silico design of antivirus nickel (II) complexes as therapeutic drug candidates
 
Creator Kumar, Sunil
Choudhary, Mukesh
 
Subject Nickel (II) complexes
Anti-COVID-19
Anti-SARS-CoV-2
Anti-HIV
Main protease (Mpro)
 
Description 586-599
A series of novel nickel (II) complexes [Ni(L1)](1), [Ni(L2)](2), [Ni(L3)](3) and [Ni(L4)](4) of salen-type Schiff base ligands
(L1H2-L4H2), have been designed and synthesized, and their interaction with SARS-CoV-2 for COVID-19
and HIV virus were studied by molecular docking methods for possible therapeutic drug candidates as anti-COVID-19
and anti-HIV agents. The salen-type Schiff base ligands were condensation products of ethylene diamine with
related aldehydes (3,5-Dichlorosalicylaldehyde, 5-Bromo-3-methoxy-2-hydroxy-benzaldehyde, 3,5-Diiodosalicylaldehyde,
3,5-Dinitrosalicylaldehyde). They were coordinated to metal ions through the tetradentate-N2O2 donor atoms. The newly
synthesized complexes were fully characterized by different spectroscopic and physicochemical methods. The molecular and
electronic structures of the complexes are studied by DFT based quantum chemical calculations. Additionally, inspired from
recent developments to find inhibitors of the SARS-CoV-2 main protease, molecular docking studies are performed on the
complexes to predict the binding mode and interactions between the ligands and the main protease of the SARS-CoV-2 (PDB
ID: 7O46) for COVID-19. Also the binding potential of the nickel(II) complexes with HIV virus (PDB ID: 1UUI) are studied
using in-silico molecular docking approach. The X-ray crystallographic structure of the main protease of the SARS-CoV-2 and
HIV virus are retrieved from the protein data bank and used as receptor proteins. The molecular docking calculations of the
nickel (II) complexes (1)-(4) with SARS-CoV-2 (PDB ID: 7O46) virus revealed the higher binding energy (-9.6 to -6.9
kcal/mol) than that of HIV virus (-9.3 to -6.7 kcal/mol) as well as docking results of chloroquine (-6.293 kcal/mol),
hydroxychloroquine (-5.573 kcal/mol) and remdesivir (-6.352 kcal/mol) as anti-SARS-CoV-2 drugs. Overall, in-silico
molecular docking study offers the potential role of the nickel (II) complexes as anti-COVID-19 and anti-HIV agents.
 
Date 2023-06-15T06:50:17Z
2023-06-15T06:50:17Z
2023-06
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/62034
https://doi.org/10.56042/ijc.v62i6.2522
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC Vol.62(06) [June 2023]