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Article

Multi-Targeted Approaches and Drug Repurposing Reveal Possible SARS-CoV-2 Inhibitors

1
Department of Zoology, College of Science, King Saud University, Riyadh 11451, Saudi Arabia
2
Department of Biotechnology, Yeungnam University, 280 Daehak-ro, Gyeongsan 38541, Gyeongbuk-do, Korea
*
Author to whom correspondence should be addressed.
Academic Editors: S. Louise Cosby and Hinh Ly
Vaccines 2022, 10(1), 24; https://doi.org/10.3390/vaccines10010024
Received: 13 November 2021 / Revised: 3 December 2021 / Accepted: 16 December 2021 / Published: 26 December 2021
The COVID-19 pandemic caused by SARS-CoV-2 is unprecedented in recent memory owing to the non-stop escalation in number of infections and deaths in almost every country of the world. The lack of treatment options further worsens the scenario, thereby necessitating the exploration of already existing US FDA-approved drugs for their effectiveness against COVID-19. In the present study, we have performed virtual screening of nutraceuticals available from DrugBank against 14 SARS-CoV-2 proteins. Molecular docking identified several inhibitors, two of which, rutin and NADH, displayed strong binding affinities and inhibitory potential against SARS-CoV-2 proteins. Further normal model-based simulations were performed to gain insights into the conformational transitions in proteins induced by the drugs. The computational analysis in the present study paves the way for experimental validation and development of multi-target guided inhibitors to fight COVID-19. View Full-Text
Keywords: COVID-19; drug repurposing; multi-targeted inhibitors; structural proteins; non-structural proteins COVID-19; drug repurposing; multi-targeted inhibitors; structural proteins; non-structural proteins
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MDPI and ACS Style

Alanazi, K.M.; Farah, M.A.; Hor, Y.-Y. Multi-Targeted Approaches and Drug Repurposing Reveal Possible SARS-CoV-2 Inhibitors. Vaccines 2022, 10, 24. https://doi.org/10.3390/vaccines10010024

AMA Style

Alanazi KM, Farah MA, Hor Y-Y. Multi-Targeted Approaches and Drug Repurposing Reveal Possible SARS-CoV-2 Inhibitors. Vaccines. 2022; 10(1):24. https://doi.org/10.3390/vaccines10010024

Chicago/Turabian Style

Alanazi, Khalid M., Mohammad A. Farah, and Yan-Yan Hor. 2022. "Multi-Targeted Approaches and Drug Repurposing Reveal Possible SARS-CoV-2 Inhibitors" Vaccines 10, no. 1: 24. https://doi.org/10.3390/vaccines10010024

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