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Molecular Docking Studies of Aromatherapy Oils Against SARS-COV-2

preprint
submitted on 26.08.2020 and posted on 27.08.2020 by Maurice De Jesus, Jokent Gaza, Hiyas A. Junio, Ricky Nellas
Emerging from Wuhan, China in December 2019, the SARS-CoV-2 virus has spread rapidly, prompting an immediate international response to contain the disease. In this paper, the most abundant volatile compounds in household aromatherapy ointments, namely, methyl salicylate, eucalyptol, α-pinene, menthol, camphor, linalool, and trans-pinocarveol were docked to key structures in SARS-CoV-2 invasion: its spike protein, and the human ACE2 and TMPRSS2 proteins. Based on the molecular docking results, the essential oil compounds methyl salicylate, eucalyptol, and α-pinene exhibit favorable binding to ACE2 and spike proteins. These compounds may be considered for clinical investigation.

History

Email Address of Submitting Author

mjdejesus1@up.edu.ph

Institution

Institute of Chemistry, College of Science, University of the Philippines Diliman

Country

Philippines

ORCID For Submitting Author

0000-0003-2669-3127

Declaration of Conflict of Interest

The authors declare that there is no conflict of interest.

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