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. 2021 May;14(5):601-610.
doi: 10.1016/j.jiph.2020.12.037. Epub 2021 Feb 10.

Essential oils as an effective alternative for the treatment of COVID-19: Molecular interaction analysis of protease (Mpro) with pharmacokinetics and toxicological properties

Affiliations

Essential oils as an effective alternative for the treatment of COVID-19: Molecular interaction analysis of protease (Mpro) with pharmacokinetics and toxicological properties

Sukanya Panikar et al. J Infect Public Health. 2021 May.

Abstract

Background: The current health concern to the entire world is the chronic respiratory disease caused by coronavirus 2 (COVID-19). A specific treatment or proper therapy is still lacking, and the investigations from across the world for proper drug/vaccine development towards disease control are in progress. The Coronavirus replication takes place by the conversion of the polypeptide into functional protein and this occurs due to the key enzyme Main protease (Mpro). Therefore, identification of natural and effective Mpro inhibitors could be a safe and promising approach for COVID-19 control.

Methods: The present in silico study evaluates the effect of bioactive compounds found in Eucalyptus and Corymbia species essential oil on Mpro by docking. Molecular docking of the major seven compounds of essential oil (citronellol, alpha-terpineol, eucalyptol, d-limonene, 3-carene, o-cymene, and alpha-pinene) with Mpro was studied by AutoDock 4.2, and the properties were analysed by PreADMET and Biovia Discovery Studio visualizer.

Results: The calculated parameters such as binding energy, hydrophobic interactions, and hydrogen bond interactions of 6LU7 (Mpro) with Eucalyptus and Corymbia volatile secondary metabolites represented its scope as an effective therapy option against covid-19. Among the docked compounds, eucalyptol shows the least binding energy without toxicity.

Conclusions: The outcome of this study reported that the essential oil of Eucalyptus and Corymbia species, mainly eucalyptol can be utilized as a potential inhibitor against COVID-19 and also it can be used in its treatment. Hence, further analysis was required to explore its potential application in medicine.

Keywords: Autodock; COVID-19; Corymbia eucalyptol; Eucalyptus; M(pro); Molecular interaction analysis.

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Figures

Fig. 1
Fig. 1
(a) Eucalyptus globulus and (b) Corymbia citrodora.
Fig. 2
Fig. 2
Citronellol (violet colour ball and stick model) interactions with MPro represented in (A) solid ribbon model with; (B) active sites of amino acid residues represented in red colour line model; (C) hydrogen bond (green dotted lines represents) and hydrophobic interactions (alkyl and pi-alkyl are shown in light pink colour dotted lines), van der Waals interactions (light green colour circles). Solvent accessible surfaces of the interacting residues are represented by a blue halo around the residues.
Fig. 3
Fig. 3
Eucalyptol (violet colour ball and stick model) interactions with MPro represented in (A) solid ribbon model with; (B) active site amino acid residues amino acid residues represented in red colour line model; (C) hydrophobic interactions (alkyl and pi-alkyl are shown in light pink colour dotted lines; pi-sigma interactions are shown in dark purple), van der Waals interactions (light green colour circles).
Fig. 4
Fig. 4
Alpha-terpineol (violet colour ball and stick model) interactions with MPro represented in (A) solid ribbon model with; (B) active sites ofamino acid residues represented in red colour line model; (c) hydrogen bond (green dotted lines represents), hydrophobic interactions (alkyl and pi-alkyl are shown in light pink colour dotted lines; pi-sigma interactions are shown in dark purple), and van der Waals interactions (light green colour circles). Solvent accessible surfaces of the interacting residues are represented by a blue halo around the residues.
Fig. 5
Fig. 5
d-Limonene (violet colour ball and stick model) interactions with MPro represented in (A) solid ribbon model with; (B) active sitesof amino acid residues represented in red colour line model; (C) hydrophobic interactions (alkyl are shown in light pink colour dotted lines), van der Waals interactions (light green colour circles).
Fig. 6
Fig. 6
o-Cymene (violet colour ball and stick model) interactions with MPro represented in (A) solid ribbon model with; (B) active sites ofamino acid residues represented in red colour line model; (C) hydrophobic interactions (alkyl and pi-alkyl are shown in light pink colour dotted lines; amide-pi stacked interaction are shown in dark pink colour), van der Waals interactions (light green colour circles). Solvent accessible surfaces of the interacting residues are represented by a blue halo around the residues.
Fig. 7
Fig. 7
Alpha-pinene (violet colour ball and stick model) interactions with MPro represented in (A) solid ribbon model with; (B) active sites of amino acid residues represented in red colour line model; (c) hydrophobic interactions (alkyl are shown in light pink colour dotted lines), van der Waals interactions (light green colour circles). Solvent accessible surfaces of the interacting residues are represented by a blue halo around the residues.
Fig. 8
Fig. 8
3-Carene (violet colour ball and stick model) interactions with MPro represented in (A) solid ribbon model with; (B) active sites of amino acid residues represented in red colour line model; (c) hydrophobic interactions (alkyl and pi-alkyl are shown in light pink colour dotted lines), van der Waals interactions (light green colour circles). Solvent accessible surfaces of the interacting residues are represented by a blue halo around the residues.

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References

    1. Indranil C., Prasenjit M. COVID-19 outbreak: migration, effects on society, global environment and prevention. Sci Total Environ. 2020;728:138882. doi: 10.1016/j.scitotenv.2020.138882. - DOI - PMC - PubMed
    1. World Health Organization . 2020. Clinical Management of Severe Acute Respiratory Infection When Novel Coronavirus (2019-nCoV) Infection Is Suspected: Interim Guidance.
    1. Gorbalenya A.E., Baker S.C., Baric R.S., Groot R.J., Drosten C., Gulyaeva A.A. The species severe acute respiratory syndrome-related coronavirus: classifying 2019-n CoV and naming it SARS-CoV-2. Nat Microbiol. 2020;5:536–544. - PMC - PubMed
    1. Jansi R.S., Khusro A., Agastian P., Alfarhan A., Al-Dhabi N.A., Arasu M.V. Emerging paradigms of viral diseases and paramount role of natural resources as antiviral agents. Sci Total Environ. 2021;759:143539. doi: 10.1016/j.scitotenv.2020.143539. - DOI - PMC - PubMed
    1. Indu Purushothaman, Rameshkumar MarimuthuRagavan, Arunagirinathan Narasingam, Al-Dhabi NaifAbdullah, Arasu MariadhasValan, Ignacimuthu Savarimuthu. Raltegravir, Indinavir, Tipranavir, Dolutegravir, and Etravirine against main protease and RNA-dependent RNA polymerase of SARS-CoV-2: a molecular docking and drug repurposing approach. J Infect Public Health. 2020;13(12):1856–1861. - PMC - PubMed