In silico screening of bioactivity against COVID-19 of compounds found in the essencial oil of the species Rosmarinus officinalis L.
DOI:
https://doi.org/10.33448/rsd-v14i11.49780Keywords:
COVID-19, Biologically active compounds, Volatile oils.Abstract
This study aimed to analyze the potential bioactivity of compounds present in the essential oil of Rosmarinus officinalis L. (rosemary) against COVID-19 using computational methods. The methodology involved a bibliographic survey in databases such as PUBMED and Sciencedirect, identifying 27 compounds in the essential oil, and performing in silico predictions of their biological activities through Way2drug and Swiss Target tools. Molecular modeling was conducted to assess the interaction of these molecules with the main protease (Mpro) of SARS-CoV-2, an enzyme critical for viral replication. Results indicated that compounds like apigenin, betulinic acid, luteolin, and carnosol showed high binding affinity and inhibitory potential on Mpro, alongside anti-inflammatory and antioxidant properties. These findings suggest that rosemary essential oil can modulate immune response and directly inhibit viral replication. The study concludes by emphasizing the need for further clinical studies, as well as in vitro and in vivo validations, to confirm the compounds’ efficacy and safety. Therefore, rosemary essential oil emerges as a promising natural source for new therapeutic alternatives against COVID-19.
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