Targeting SARS-CoV-2 Nonstructural Protein 15 Endoribonuclease: an in silico Perspective

Abstract

The newly emerged human coronavirus, SARS-CoV-2, had begun to spread last year and sparked worldwide. In this study, molecular docking is utilized to test some previously approved drugs against the SARS-CoV-2 nonstructural protein 15 (Nsp15). We screened 23 drugs, from which three (saquinavir, valrubicin and aprepitant) show a paramount predicted binding affinity (-9.1, -9.6 and -9.2 kcal/mol, respectively) against SARS-CoV-2 Nsp15. Moreover, saquinavir and aprepitant make nonbonded interactions with Leu201 in the active site cavity of Nsp15, while the drug valrubicin interacts with Arg199 and Leu201. This binding pattern may be effective against the targeted protein, leading to Nsp15 blockage and virus abolition. Additionally, the pharmacological properties of the screened drugs are known since they have been approved against different viruses.

Graphical abstract

Keywords:

• COVID-19
• endoribonuclease
• molecular docking
• Nsp15
• SARS-CoV-2

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Corrigendum

Supplementary data

To view the supplementary data that accompany this paper please visit the journal website at:www.tandfonline.com/doi/full/10.2217/fvl-2020-0233

Author contributions

S Mahmud and A Amin conceived and designed research. S Mahmud and E Rahman conducted experiments. UK Acharjee, AA Elfiky and A Saleh contributed to the analysis. S Mahmud, AA Elfiky and A Amin wrote the manuscript. All authors read and approved the manuscript, and all data were generated in-house and no paper mill was used.

Financial & competing interests disclosure

The authors have no relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or materials discussed in the manuscript. This includes employment, consultancies, honoraria, stock ownership or options, expert testimony, grants or patents received or pending, or royalties.

No writing assistance was utilized in the production of this manuscript.

Ethical conduct of research

The study is computational and no ethical approval is needed.