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Computational Analysis of Molnupiravir.

Artem V Sharov1,2, Tatyana M Burkhanova1,3,4, Tugba Taskın Tok5,6

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

International Journal of Molecular Sciences
|February 15, 2022
PubMed
Summary
This summary is machine-generated.

Computational studies reveal three molnupiravir tautomers show strong binding affinity to SARS-CoV-2 proteins, including RdRp-RTR and nsp3. This research aids in understanding molnupiravir

Keywords:
COVID-19DFTSARS-CoV-2computational studymolecular dockingmolnupiravirvirus

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Area of Science:

  • Computational chemistry
  • Drug discovery
  • Virology

Background:

  • Molnupiravir is an emerging antiviral drug for treating COVID-19.
  • Understanding its tautomeric forms is crucial for drug efficacy.
  • SARS-CoV-2 proteins are key targets for antiviral therapies.

Purpose of the Study:

  • To computationally investigate three plausible tautomeric forms of molnupiravir.
  • To analyze the structural, electronic, and optical properties of these tautomers.
  • To assess the binding affinity of molnupiravir tautomers to critical SARS-CoV-2 proteins.

Main Methods:

  • Density Functional Theory (DFT) calculations for structural and electronic analysis.
  • Molecular docking simulations to evaluate protein-ligand interactions.
  • Analysis of tautomeric forms derived from N4-hydroxylcytosine.

Main Results:

  • Three tautomeric forms (keto-oxime, keto-hydroxylamine, hydroxyl-oxime) were identified and characterized.
  • DFT calculations confirmed the structures and electronic properties of the tautomers.
  • Molecular docking revealed significant binding affinities, with the keto-oxime tautomer showing the strongest interaction (-9.90 kcal/mol) with RdRp-RTR and nsp3.

Conclusions:

  • The identified molnupiravir tautomers exhibit favorable binding characteristics against SARS-CoV-2 targets.
  • Computational insights support the antiviral potential of molnupiravir and its different forms.
  • Further research into these tautomers could optimize COVID-19 treatment strategies.