Essential Oils as Antiviral Agents, Potential of Essential Oils to Treat SARS-CoV-2 Infection: An In-Silico Investigation
Essential oils have shown promise as antiviral agents against several pathogenic viruses. In this work we hypothesized that essential oil components may interact with key protein targets of the 2019 severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). A molecular docking analysis was carrie...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2020-05-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | https://www.mdpi.com/1422-0067/21/10/3426 |
| _version_ | 1797568193619820544 |
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| author | Joyce Kelly R. da Silva Pablo Luis Baia Figueiredo Kendall G. Byler William N. Setzer |
| author_facet | Joyce Kelly R. da Silva Pablo Luis Baia Figueiredo Kendall G. Byler William N. Setzer |
| author_sort | Joyce Kelly R. da Silva |
| collection | DOAJ |
| description | Essential oils have shown promise as antiviral agents against several pathogenic viruses. In this work we hypothesized that essential oil components may interact with key protein targets of the 2019 severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). A molecular docking analysis was carried out using 171 essential oil components with SARS-CoV-2 main protease (SARS-CoV-2 M<sup>pro</sup>), SARS-CoV-2 endoribonucleoase (SARS-CoV-2 Nsp15/NendoU), SARS-CoV-2 ADP-ribose-1″-phosphatase (SARS-CoV-2 ADRP), SARS-CoV-2 RNA-dependent RNA polymerase (SARS-CoV-2 RdRp), the binding domain of the SARS-CoV-2 spike protein (SARS-CoV-2 rS), and human angiotensin−converting enzyme (hACE2). The compound with the best normalized docking score to SARS-CoV-2 M<sup>pro</sup> was the sesquiterpene hydrocarbon (<i>E</i>)-β-farnesene. The best docking ligands for SARS−CoV Nsp15/NendoU were (<i>E</i>,<i>E</i>)-α-farnesene, (<i>E</i>)-β-farnesene, and (<i>E</i>,<i>E</i>)−farnesol. (<i>E</i>,<i>E</i>)−Farnesol showed the most exothermic docking to SARS-CoV-2 ADRP. Unfortunately, the docking energies of (<i>E</i>,<i>E</i>)−α-farnesene, (<i>E</i>)-β-farnesene, and (<i>E</i>,<i>E</i>)−farnesol with SARS-CoV-2 targets were relatively weak compared to docking energies with other proteins and are, therefore, unlikely to interact with the virus targets. However, essential oil components may act synergistically, essential oils may potentiate other antiviral agents, or they may provide some relief of COVID-19 symptoms. |
| first_indexed | 2024-03-10T19:52:59Z |
| format | Article |
| id | doaj.art-d66b4252dd41460a9508caa9b907b4b9 |
| institution | Directory Open Access Journal |
| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-10T19:52:59Z |
| publishDate | 2020-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-d66b4252dd41460a9508caa9b907b4b92023-11-20T00:14:29ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672020-05-012110342610.3390/ijms21103426Essential Oils as Antiviral Agents, Potential of Essential Oils to Treat SARS-CoV-2 Infection: An In-Silico InvestigationJoyce Kelly R. da Silva0Pablo Luis Baia Figueiredo1Kendall G. Byler2William N. Setzer3Laboratório de Biotecnologia de Enzimas e Biotransformações, Universidade Federal do Pará, Belém PA 66075-900, BrazilDepartamento de Ciências Naturais, Centro de Ciências Sociais e Educação, Universidade do Estado do Pará, Belém PA 66050-540, BrazilDepartment of Biological Sciences, University of Alabama in Huntsville, Huntsville, AL 35899, USADepartment of Chemistry, University of Alabama in Huntsville, Huntsville, AL 35899, USAEssential oils have shown promise as antiviral agents against several pathogenic viruses. In this work we hypothesized that essential oil components may interact with key protein targets of the 2019 severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). A molecular docking analysis was carried out using 171 essential oil components with SARS-CoV-2 main protease (SARS-CoV-2 M<sup>pro</sup>), SARS-CoV-2 endoribonucleoase (SARS-CoV-2 Nsp15/NendoU), SARS-CoV-2 ADP-ribose-1″-phosphatase (SARS-CoV-2 ADRP), SARS-CoV-2 RNA-dependent RNA polymerase (SARS-CoV-2 RdRp), the binding domain of the SARS-CoV-2 spike protein (SARS-CoV-2 rS), and human angiotensin−converting enzyme (hACE2). The compound with the best normalized docking score to SARS-CoV-2 M<sup>pro</sup> was the sesquiterpene hydrocarbon (<i>E</i>)-β-farnesene. The best docking ligands for SARS−CoV Nsp15/NendoU were (<i>E</i>,<i>E</i>)-α-farnesene, (<i>E</i>)-β-farnesene, and (<i>E</i>,<i>E</i>)−farnesol. (<i>E</i>,<i>E</i>)−Farnesol showed the most exothermic docking to SARS-CoV-2 ADRP. Unfortunately, the docking energies of (<i>E</i>,<i>E</i>)−α-farnesene, (<i>E</i>)-β-farnesene, and (<i>E</i>,<i>E</i>)−farnesol with SARS-CoV-2 targets were relatively weak compared to docking energies with other proteins and are, therefore, unlikely to interact with the virus targets. However, essential oil components may act synergistically, essential oils may potentiate other antiviral agents, or they may provide some relief of COVID-19 symptoms.https://www.mdpi.com/1422-0067/21/10/3426COVID-19corona virusmolecular dockingantiviralessential oils |
| spellingShingle | Joyce Kelly R. da Silva Pablo Luis Baia Figueiredo Kendall G. Byler William N. Setzer Essential Oils as Antiviral Agents, Potential of Essential Oils to Treat SARS-CoV-2 Infection: An In-Silico Investigation International Journal of Molecular Sciences COVID-19 corona virus molecular docking antiviral essential oils |
| title | Essential Oils as Antiviral Agents, Potential of Essential Oils to Treat SARS-CoV-2 Infection: An In-Silico Investigation |
| title_full | Essential Oils as Antiviral Agents, Potential of Essential Oils to Treat SARS-CoV-2 Infection: An In-Silico Investigation |
| title_fullStr | Essential Oils as Antiviral Agents, Potential of Essential Oils to Treat SARS-CoV-2 Infection: An In-Silico Investigation |
| title_full_unstemmed | Essential Oils as Antiviral Agents, Potential of Essential Oils to Treat SARS-CoV-2 Infection: An In-Silico Investigation |
| title_short | Essential Oils as Antiviral Agents, Potential of Essential Oils to Treat SARS-CoV-2 Infection: An In-Silico Investigation |
| title_sort | essential oils as antiviral agents potential of essential oils to treat sars cov 2 infection an in silico investigation |
| topic | COVID-19 corona virus molecular docking antiviral essential oils |
| url | https://www.mdpi.com/1422-0067/21/10/3426 |
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