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
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Creator |
Pal, Maynak
Musib, Dulal Roy, Mithun |
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Subject |
COVID-19
Ferrocene based complexes Spike protein RdRp protein Mpro protein and N protein inhibitors Human Ca2+-channel blocker |
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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. |
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Date |
2022-04-19T07:27:13Z
2022-04-19T07:27:13Z 2022-04 |
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Type |
Article
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Identifier |
2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscair.res.in/handle/123456789/59548 |
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Language |
en
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Publisher |
NIScPR-CSIR, India
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Source |
IJC Vol.61(04) [April 2022]
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