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https://www.arca.fiocruz.br/handle/icict/52581
AN EVALUATION OF THE POTENTIAL OF ESSENTIAL OILS AGAINST SARS-COV-2 FROM IN SILICO STUDIES THROUGH THE SYSTEMATIC REVIEW USING A CHEMOMETRIC APPROACH
Antiviral activity
Hierarchical cluster analysis (HCA)
Plant species
Volatile compound
Affilliation
Federal University of Rio de Janeiro. COVID-19 Research Group. Center for Food Analysis. Technological Development Support Laboratory. Rio de Janeiro, RJ, Brazil / University Federal of Rio de Janeiro. Laboratory of Advanced Analysis in Biochemistry and Molecular Biology. Department of Biochemistry. Rio de Janeiro, RJ, Brazil / Federal University of Rio de Janeiro. Graduate Program in Food Science. Institute of Chemistry. Rio de Janeiro, RJ, Brazil / Federal University of Rio de Janeiro. 4Institute of Chemistry. Rio de Janeiro, RJ, Brazil.
Federal University of Rio de Janeiro. COVID-19 Research Group. Center for Food Analysis. Technological Development Support Laboratory. Rio de Janeiro, RJ, Brazil / University Federal of Rio de Janeiro. Laboratory of Advanced Analysis in Biochemistry and Molecular Biology. Department of Biochemistry. Rio de Janeiro, RJ, Brazil / Federal University of Rio de Janeiro. Graduate Program in Food Science. Institute of Chemistry. Rio de Janeiro, RJ, Brazil / Federal University of Rio de Janeiro. 4Institute of Chemistry. Rio de Janeiro, RJ, Brazil / Fluminense Federal University. Faculty of Veterinary Medicine. Graduate Program in Veterinary Hygiene. Niterói, RJ, Brazil.
Federal University of Rio de Janeiro. COVID-19 Research Group. Center for Food Analysis. Technological Development Support Laboratory. Rio de Janeiro, RJ, Brazil / University Federal of Rio de Janeiro. Laboratory of Advanced Analysis in Biochemistry and Molecular Biology. Department of Biochemistry. Rio de Janeiro, RJ, Brazil / Federal University of Rio de Janeiro. 4Institute of Chemistry. Rio de Janeiro, RJ, Brazil.
Federal University of Rio de Janeiro. COVID-19 Research Group. Center for Food Analysis. Technological Development Support Laboratory. Rio de Janeiro, RJ, Brazil / University Federal of Rio de Janeiro. Laboratory of Advanced Analysis in Biochemistry and Molecular Biology. Department of Biochemistry. Rio de Janeiro, RJ, Brazil / Federal University of Rio de Janeiro. Graduate Program in Food Science. Institute of Chemistry. Rio de Janeiro, RJ, Brazil / Federal University of Rio de Janeiro. 4Institute of Chemistry. Rio de Janeiro, RJ, Brazil / Fluminense Federal University. Faculty of Veterinary Medicine. Graduate Program in Veterinary Hygiene. Niterói, RJ, Brazil / Oswaldo Cruz Foundation. National Institute of Health Quality Control. Graduate Program in Sanitary Surveillance. Rio de Janeiro, RJ, Brazil.
Federal University of Rio de Janeiro. COVID-19 Research Group. Center for Food Analysis. Technological Development Support Laboratory. Rio de Janeiro, RJ, Brazil / University Federal of Rio de Janeiro. Laboratory of Advanced Analysis in Biochemistry and Molecular Biology. Department of Biochemistry. Rio de Janeiro, RJ, Brazil / Federal University of Rio de Janeiro. Graduate Program in Food Science. Institute of Chemistry. Rio de Janeiro, RJ, Brazil / Federal University of Rio de Janeiro. 4Institute of Chemistry. Rio de Janeiro, RJ, Brazil / Fluminense Federal University. Faculty of Veterinary Medicine. Graduate Program in Veterinary Hygiene. Niterói, RJ, Brazil.
Federal University of Rio de Janeiro. COVID-19 Research Group. Center for Food Analysis. Technological Development Support Laboratory. Rio de Janeiro, RJ, Brazil / University Federal of Rio de Janeiro. Laboratory of Advanced Analysis in Biochemistry and Molecular Biology. Department of Biochemistry. Rio de Janeiro, RJ, Brazil / Federal University of Rio de Janeiro. 4Institute of Chemistry. Rio de Janeiro, RJ, Brazil.
Federal University of Rio de Janeiro. COVID-19 Research Group. Center for Food Analysis. Technological Development Support Laboratory. Rio de Janeiro, RJ, Brazil / University Federal of Rio de Janeiro. Laboratory of Advanced Analysis in Biochemistry and Molecular Biology. Department of Biochemistry. Rio de Janeiro, RJ, Brazil / Federal University of Rio de Janeiro. Graduate Program in Food Science. Institute of Chemistry. Rio de Janeiro, RJ, Brazil / Federal University of Rio de Janeiro. 4Institute of Chemistry. Rio de Janeiro, RJ, Brazil / Fluminense Federal University. Faculty of Veterinary Medicine. Graduate Program in Veterinary Hygiene. Niterói, RJ, Brazil / Oswaldo Cruz Foundation. National Institute of Health Quality Control. Graduate Program in Sanitary Surveillance. Rio de Janeiro, RJ, Brazil.
Abstract
Essential oils (EOs) and their compounds have attracted particular attention for their reported beneficial properties, especially their antiviral potential. However, data regarding their anti-SARS-CoV-2 potential are scarce in the literature. Thus, this study aimed to identify the most promising EO compounds against SARS-CoV-2 based on their physicochemical, pharmacokinetic, and toxicity properties. A systematic literature search retrieved 1669 articles; 40 met the eligibility criteria, and 35 were eligible for analysis. These studies resulted in 465 EO compounds evaluated against 11 human and/or SARS-CoV-2 target proteins. Ninety-four EO compounds and seven reference drugs were clustered by the highest predicted binding affinity. Furthermore, 41 EO compounds showed suitable drug-likeness and bioactivity score indices (≥0.67). Among these EO compounds, 15 were considered the most promising against SARS-CoV-2 with the ADME/T index ranging from 0.86 to 0.81. Some plant species were identified as EO potential sources with anti-SARS-CoV-2 activity, such as Melissa officinalis Arcang, Zataria multiflora Boiss, Eugenia brasiliensis Cambess, Zingiber zerumbet Triboun & K.Larsen, Cedrus libani A.Rich, and Vetiveria zizanoides Nash. Our work can help fill the gap in the literature and guide further in vitro and in vivo studies, intending to optimize the finding of effective EOs against COVID-19.
Keywords
COVID-19Antiviral activity
Hierarchical cluster analysis (HCA)
Plant species
Volatile compound
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