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SAR-based approach to explore in silico ferrocene analogues as the potential inhibitors of major viral proteins of SARS-CoV-2 virus and human Ca2+-channel blocker

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Title SAR-based approach to explore in silico ferrocene analogues as the potential inhibitors of major viral proteins of SARS-CoV-2 virus and human Ca2+-channel blocker
 
Creator Pal, Maynak
Musib, Dulal
Roy, Mithun
 
Subject COVID-19
Ferrocene based complexes
Spike protein
RdRp protein
Mpro protein and N protein inhibitors
Human Ca2+-channel blocker
 
Description 370-384
Amid the pandemic COVID-19, there is a desperate and urgent need for a therapeutic solution for COVID-19. Our present studies have adapted the SAR-based approach to explore in silico several selected ferrocene-based complexes as the potential inhibitors of the major viral proteins (Spike, RdRp, Mpro, N protein) of the SARS-CoV-2 virus. The SAR-based molecular docking studies have revealed that compound 1 is the strongest inhibitor of the major viral proteins with a binding energy of >9.0 kcal/mol. Compound 1 is also able to inhibit the human Ca2+ channel and thereby potentially able to prevent the strong inflammatory signalling cascades causing severe respiratory distress to the COVID-19 patients. Overall, our computational studies explored ferrocene-based compounds as the emerging multi-targeting therapeutic solution for COVID-19 by inhibiting viral replication as well as modulating the inflammatory signalling cascades.
 
Date 2022-04-19T07:27:13Z
2022-04-19T07:27:13Z
2022-04
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscair.res.in/handle/123456789/59548
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC Vol.61(04) [April 2022]