Computational Analysis of Molnupiravir

Sharov, Artem V.; Burkhanova, Tatyana M.; Taskın Tok, Tugba; Babashkina, Maria G.; Safin, Damir A.

doi:10.3390/ijms23031508

Open AccessArticle

Computational Analysis of Molnupiravir

by

Artem V. Sharov

^1,2,

Tatyana M. Burkhanova

^1,3,4,

Tugba Taskın Tok

^5,6

,

Maria G. Babashkina

¹ and

Damir A. Safin

^1,3,4,*

¹

«Advanced Materials for Industry and Biomedicine» Laboratory, Kurgan State University, Sovetskaya Str. 63/4, 640020 Kurgan, Russia

²

Center for Enterprise Relations, Ural Federal University Named after the First President of Russia B.N. Yeltsin, Mira Str. 19, 620002 Ekaterinburg, Russia

³

Innovation Center for Chemical and Pharmaceutical Technologies, Ural Federal University Named after the First President of Russia B.N. Yeltsin, Mira Str. 19, 620002 Ekaterinburg, Russia

⁴

Institute of Chemistry, University of Tyumen, Volodarskogo Str. 6, 625003 Tyumen, Russia

⁵

Department of Chemistry, Faculty of Arts and Sciences, University of Gaziantep, Gaziantep 27310, Turkey

⁶

Department of Bioinformatics and Computational Biology, Institute of Health Sciences, University of Gaziantep, Gaziantep 27310, Turkey

^*

Author to whom correspondence should be addressed.

Int. J. Mol. Sci. 2022, 23(3), 1508; https://doi.org/10.3390/ijms23031508

Submission received: 29 December 2021 / Revised: 22 January 2022 / Accepted: 26 January 2022 / Published: 28 January 2022 / Corrected: 27 October 2022

(This article belongs to the Collection Feature Papers in Molecular Biophysics)

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Abstract

In this work, we report in-depth computational studies of three plausible tautomeric forms, generated through the migration of two acidic protons of the N⁴-hydroxylcytosine fragment, of molnupiravir, which is emerging as an efficient drug to treat COVID-19. The DFT calculations were performed to verify the structure of these tautomers, as well as their electronic and optical properties. Molecular docking was applied to examine the influence of the structures of the keto-oxime, keto-hydroxylamine and hydroxyl-oxime tautomers on a series of the SARS-CoV-2 proteins. These tautomers exhibited the best affinity behavior (−9.90, −7.90, and −9.30 kcal/mol, respectively) towards RdRp-RTR and Nonstructural protein 3 (nsp3_range 207–379-MES).

Keywords: COVID-19; SARS-CoV-2; molnupiravir; virus; computational study; DFT; molecular docking

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MDPI and ACS Style

Sharov, A.V.; Burkhanova, T.M.; Taskın Tok, T.; Babashkina, M.G.; Safin, D.A. Computational Analysis of Molnupiravir. Int. J. Mol. Sci. 2022, 23, 1508. https://doi.org/10.3390/ijms23031508

AMA Style

Sharov AV, Burkhanova TM, Taskın Tok T, Babashkina MG, Safin DA. Computational Analysis of Molnupiravir. International Journal of Molecular Sciences. 2022; 23(3):1508. https://doi.org/10.3390/ijms23031508

Chicago/Turabian Style

Sharov, Artem V., Tatyana M. Burkhanova, Tugba Taskın Tok, Maria G. Babashkina, and Damir A. Safin. 2022. "Computational Analysis of Molnupiravir" International Journal of Molecular Sciences 23, no. 3: 1508. https://doi.org/10.3390/ijms23031508

APA Style

Sharov, A. V., Burkhanova, T. M., Taskın Tok, T., Babashkina, M. G., & Safin, D. A. (2022). Computational Analysis of Molnupiravir. International Journal of Molecular Sciences, 23(3), 1508. https://doi.org/10.3390/ijms23031508

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Computational Analysis of Molnupiravir

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