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
Indian Journal of Chemistry
; 61(4):370-384, 2022.
Article
in English
| Web of Science | ID: covidwho-1925432
ABSTRACT
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, M-pro, 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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Collection:
Databases of international organizations
Database:
Web of Science
Language:
English
Journal:
Indian Journal of Chemistry
Year:
2022
Document Type:
Article
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