In silico design and study of some bioisosteric analogues of an anti Sars-Cov-2 antiviral, the Molnupiravir

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Abstract Background: Molnupiravir is a direct-acting oral antiviral drug that has shown promising results in reducing and suppressing viral infections with COVID-19. However, there is a need for the development of more effective analogues that can better interact with the target RNA polymerase. Results and discussion: The in silico study revealed that two fluorinated analogues showed improved binding affinity compared to Molnupiravir, as they have the lowest score and an RMSD ≤ 2 Å. The druglikeness of our molecules was predicted using the website ADME-SWISS: http://www.swissadme.ch/, based on Lipinski's Rule of Five. All derivatives comply with Lipinski's rule, with 0 violations. Conclusion: Overall, our study provides a basis for the design and synthesis of more effective antiviral drugs.

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