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Identification of compounds from natural Peruvian sources as potential inhibitors of SARS-CoV-2 Mpro mutations by virtual screening and computational simulations. | LitMetric

AI Article Synopsis

  • - The COVID-19 virus continues to circulate globally, and the SARS-CoV-2 main protease (Mpro) is a crucial enzyme for developing treatments against its future variants.
  • - Researchers used in silico methods, including virtual screening and molecular dynamics simulations, to evaluate Peruvian natural compounds against various mutations of the Mpro.
  • - Rutin was found to be the most effective compound, showing strong binding and stability with the Mpro mutations, suggesting its potential in creating new treatments for emerging viral strains.

Article Abstract

Background: Although the COVID-19 pandemic has diminished in intensity, the virus continues to circulate globally. The SARS-CoV-2 main protease (Mpro) is a key enzyme in the life cycle of the virus, making it important for the development of treatments against future variants of the virus. In this work, Peruvian natural compounds were evaluated against different mutations of the SARS-CoV-2 Mpro.

Methods: In silico techniques such as virtual screening, all-atom molecular dynamics simulations, and energy estimation analysis were applied.

Results: Of the tested compounds by virtual screening, rutin was identified as the best binding agent against the different proposed Mpro mutations. In addition, computational simulations and energy estimation analysis demonstrated the high structural and energetic stability between the Mpro-rutin systems.

Conclusions: Overall, our study identified rutin as the most promising compound with a strong affinity for various Mpro mutations, potentially playing a key role in the development of new treatments for emerging viral variants.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11585855PMC
http://dx.doi.org/10.12688/f1000research.143633.3DOI Listing

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