Preprint Communication Version 2 Preserved in Portico This version is not peer-reviewed

Beclabuvir can Inhibit the RNA-dependent RNA Polymerase of Newly Emerged Novel Coronavirus (SARS-CoV-2)

Kunal Dutta
* ORCID logo ,
Sergey Shityakov
,
Olga Morozova
,
Ibrahim Khalifa
,
Jin Zhang
ORCID logo ,
Wei Zhu
,
Amiya Panda
,
Chandradipa Ghosh
Version 1 : Received: 25 March 2020 / Approved: 26 March 2020 / Online: 26 March 2020 (15:18:38 CET)
Version 2 : Received: 31 March 2020 / Approved: 2 April 2020 / Online: 2 April 2020 (11:25:57 CEST)

How to cite: Dutta, K.; Shityakov, S.; Morozova, O.; Khalifa, I.; Zhang, J.; Zhu, W.; Panda, A.; Ghosh, C. Beclabuvir can Inhibit the RNA-dependent RNA Polymerase of Newly Emerged Novel Coronavirus (SARS-CoV-2). Preprints 2020, 2020030395. https://doi.org/10.20944/preprints202003.0395.v2 Dutta, K.; Shityakov, S.; Morozova, O.; Khalifa, I.; Zhang, J.; Zhu, W.; Panda, A.; Ghosh, C. Beclabuvir can Inhibit the RNA-dependent RNA Polymerase of Newly Emerged Novel Coronavirus (SARS-CoV-2). Preprints 2020, 2020030395. https://doi.org/10.20944/preprints202003.0395.v2

Abstract

Recent emergence of novel coronavirus (SARS-CoV-2) all over the world has resulted more than 33,106 global deaths. To date well-established therapeutics modules for infected patients are unknown. In this present initiative, molecular interactions between FDA-approved antiviral drugs against the Hepatitis-C virus (HCV) have been investigated theoretically against the RNA-dependent RNA polymerase (RdRp) of SARS-CoV-2. HCV and SARS-CoV-2 are both +ssRNA viruses. At 25o C beclabuvir, a non-nucleoside inhibitor of the RdRpHCV can efficiently bind to RdRp SARS-CoV-2 (ΔGAutoDock = -9.95 kcal mol-1) with an inhibition constant of 51.03 nM. Both the ΔGLondon and ΔGGBVI / WSA values were - 9.06 and - 6.67 kcal mol-1, respectively for binding of beclabuvir to RdRpSARS-CoV-2. In addition, beclabuvir has also shown better binding free energy with RdRpSARS-CoV-2 (ΔGvina = -8.0 kcal mol-1) than that observed with the Thumb 1 domain of RdRpHCV (ΔGvina = -7.1 kcal mol-1). InterProScan has suggested the RNA-directed 5'-3' polymerase activity exists within 549th to 776th amino acid residues of RdRpSARS-CoV, where the major amino acid residues interacting being I591, Y621, C624, D625, A690, N693, L760, D762, D763, and E813-N817. Molecular interaction suggests occupancy of beclabuvir inside the active site environment of the RdRpSARS-CoV-2, the enzyme essential for viral RNA synthesis. In conclusion, results suggest beclabuvir may serve as an anti-SARS-CoV-2 drug.

Keywords

Novel coronavirus (SARS-CoV-2); RdRp; HCV; beclabuvir; in silico; molecular docking

Subject

Biology and Life Sciences, Biology and Biotechnology

Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Comments (1)

Comment 1
Received: 2 April 2020
Commenter: Kunal Dutta
Commenter's Conflict of Interests: Author
Comment: Statistics on COVID-19 have been updated and a few sentences have been rewritten.
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