Computational Analysis of Molnupiravir
Artem V. SharovCenter for Enterprise Relations, Ural Federal University Named after the First President of Russia B.N. Yeltsin, Mira Str. 19, 620002 Ekaterinburg, RussiaTatyana M. BurkhanovaInnovation Center for Chemical and Pharmaceutical Technologies, Ural Federal University Named after the First President of Russia B.N. Yeltsin, Mira Str. 19, 620002 Ekaterinburg, RussiaTuğba Taşkın‐TokDepartment of Bioinformatics and Computational Biology, Institute of Health Sciences, University of Gaziantep, Gaziantep 27310, TurkeyMaria G. Babashkina«Advanced Materials for Industry and Biomedicine» Laboratory, Kurgan State University, Sovetskaya Str. 63/4, 640020 Kurgan, RussiaDamir A. SafinInnovation 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
2022en
ABI
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).
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Cited by 40 references