Virtual Screening and Molecular Docking of FDA Approved Antiviral Drugs for the Identification of Potential Inhibitors of SARS-CoV-2 RNA-MTase Protein

Jaan, Samavia; Waheed, Sara; Bashir, Sidra; Javed, Muhammad Sameem; Amjad, Adnan; Nishan, Umar; Nawaz, Haq; Shah, Mohibullah

doi:10.22034/ijabbr.2021.46320

Document Type : Original Article

Authors

¹ Department of Biochemistry, Bahauddin Zakariya University, Multan, Multan-66000, Pakistan

² Institute of Food Science & Nutrition, Bahauddin Zakariya University, Multan, Multan-66000, Pakistan

³ Department of Chemistry, Kohat University of Science and Technology, Kohat, Kohat-26080 KP, Pakistan

https://doi.org/10.22034/ijabbr.2021.46320

Abstract

Background: SARS-CoV-2 is a novel coronavirus discovered in December 2019 and is responsible for pandemic disease COVID-19. In the absence of any available vaccines or drugs to combat the virus, it has caused enormous damage.
Methods: An in-silico docking approach was applied to determine potential inhibitors of SARS-CoV-2 RNA-MTase by screening against a ligand library of FDA approved antiviral compounds.
Results: Ten compounds including Daclatasvir, Pibrentasvir, Tenofovir, Velpatasvir, Grazoprevir, Ledipasvir, Elbasvir, Delavirdine, Nilutamide, and Ribavirin triphosphate showed a strong binding affinity with RNA-MTase of which Daclatasvir and Pibrentasvir exhibited the highest affinity. Moreover, Daclatasvir, Grazoprevir, and Tenofovir, which have recently been reported to have a binding affinity with other SARS-CoV-2 proteins, showed good binding interactions with RNA-MTase, suggesting a role to act as dual inhibitors.
Conclusion: The suggested antiviral compounds can tightly bind to RNA-MTase of SARS-Cov-2 and thus have the potential to be used against this deadly virus. Importantly, as FDA already approved, these drugs do not need to undergo toxicity evaluation.

Graphical Abstract

Keywords

Main Subjects

Bioinformatics

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International Journal of Advanced Biological and Biomedical Research

Virtual Screening and Molecular Docking of FDA Approved Antiviral Drugs for the Identification of Potential Inhibitors of SARS-CoV-2 RNA-MTase Protein

References

References

Volume 9, Issue 1 - Serial Number 1
January 2021
Pages 105-118

Virtual Screening and Molecular Docking of FDA Approved Antiviral Drugs for the Identification of Potential Inhibitors of SARS-CoV-2 RNA-MTase Protein

References

References

Volume 9, Issue 1 - Serial Number 1January 2021Pages 105-118

Volume 9, Issue 1 - Serial Number 1
January 2021
Pages 105-118