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

Haruna Luz Barazorda-Ccahuana, Eymi Gladys Cárcamo Rodriguez, Angela Emperatriz Centeno-Lopez, Margot Paco-Chipana, Luis Daniel Goyzueta-Mamani, Miguel Angel Chavez-Fumagalli

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Article number246
JournalF1000Research
Volume13
DOIs
StatePublished - 2024

Keywords

  • Main protease
  • Peruvian sources
  • SARS-CoV-2
  • mutations
  • rutin

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