Table 3.
Docking scores, normalized for molecular weight (DSnorm, kJ/mol), of essential oil components with severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) molecular targets.
| Compound | Main Protease |
Endoribo- Nuclease |
ADP Ribose Phosphatase |
RNA-Dependent RNA Polymerase |
Spike Protein Binding Domain |
Angiotensin- Converting Enzyme a |
|---|---|---|---|---|---|---|
| (E)-Anethole | −84.9 | −83.0 | −97.5 | −74.0 | −65.2 | −83.8 |
| allo-Aromadendrene | −86.6 | −86.9 | −95.8 | −74.9 | −66.1 | −85.3 |
| Artemiseole | −89.2 | −83.4 | −96.6 | −73.0 | −67.8 | −78.0 |
| (R)-Artemisia alcohol | −84.3 | −78.3 | −88.2 | −66.8 | −61.1 | −74.7 |
| (S)-Artemisia alcohol | −86.1 | −85.4 | −98.5 | −69.5 | −67.1 | −77.4 |
| Artemisia ketone | −91.0 | −85.7 | −97.9 | −71.9 | −66.9 | −77.3 |
| Ascaridole | −74.8 | −68.2 | −86.0 | −65.2 | −62.6 | −64.4 |
| Benzyl benzoate | −104.9 | −96.5 | −110.3 | −82.5 | −74.9 | −96.4 |
| (Z)-trans-α-Bergamotol | −98.0 | −91.2 | −105.9 | −71.9 | −63.6 | −83.6 |
| Bicyclogermacrene | −85.9 | −88.0 | −92.5 | −75.6 | −68.2 | −86.1 |
| Bicyclosesquiphellandrene | −79.4 | −89.6 | −86.0 | −61.8 | −62.5 | −78.2 |
| α-Bisabolol oxide A | −88.5 | −87.6 | −89.1 | −71.5 | −63.5 | −89.7 |
| α-Bisabolol oxide B | −96.6 | −92.2 | −101.0 | −79.7 | −75.2 | −95.6 |
| Bisabolone oxide A | −93.7 | −87.9 | −98.2 | −73.3 | −71.0 | −78.7 |
| (+)-Borneol | −77.4 | −91.8 | −100.1 | −74.1 | −70.9 | −73.3 |
| (−)-Borneol | −71.4 | −71.5 | −78.4 | −56.7 | −50.1 | −73.7 |
| (+)-iso-Borneol | −75.6 | −75.3 | −75.9 | −60.8 | −53.2 | −71.8 |
| (−)-iso-Borneol | −73.8 | −69.2 | −75.6 | −54.8 | −49.3 | −72.4 |
| α-Bulnesene | −95.2 | −72.4 | −78.4 | −57.0 | −57.8 | −101.7 |
| δ-Cadinene | −91.6 | −90.2 | −112.6 | −75.2 | −60.0 | −93.4 |
| τ-Cadinol | −92.3 | −82.8 | −82.5 | −69.9 | −69.8 | −87.8 |
| (R)-Calamene | −92.3 | −83.5 | −97.4 | −69.0 | −65.6 | −87.3 |
| (S)-Calamene | −88.4 | −86.8 | −95.9 | −70.2 | −64.7 | −87.5 |
| (+)-Camphene | −85.6 | −78.9 | −83.2 | −64.4 | −57.9 | −72.2 |
| (−)-Camphene | −77.2 | −74.1 | −87.1 | −66.0 | −59.8 | −67.1 |
| (+)-Camphor | −75.2 | −73.1 | −77.9 | −63.9 | −53.8 | −69.4 |
| (−)-Camphor | −72.5 | −70.0 | −75.6 | −64.3 | −52.8 | −70.8 |
| (+)-δ-3-Carene | −87.9 | −78.6 | −87.0 | −65.0 | −72.4 | −75.8 |
| (−)-δ-3-Carene | −83.9 | −88.0 | −90.4 | −66.8 | −67.3 | −73.4 |
| Carvacrol | −84.5 | −86.6 | −94.8 | −74.1 | −71.0 | −81.2 |
| Carvacrol methyl ether | −85.5 | −82.5 | −103.1 | −74.6 | −65.8 | −83.7 |
| (+)-cis−Carveol | −87.0 | −81.8 | −97.7 | −76.5 | −69.7 | −80.4 |
| (−)-cis−Carveol | −85.6 | −85.0 | −95.6 | −76.8 | −74.3 | −81.2 |
| (R)-Carvone | −87.7 | −82.4 | −98.2 | −74.7 | −69.2 | −83.4 |
| (S)-Carvone | −86.2 | −83.2 | −98.9 | −73.2 | −66.3 | −82.2 |
| (E)-Caryophyllene | −81.2 | −82.2 | −93.9 | −73.4 | −59.2 | −75.1 |
| Caryophyllene oxide | −80.6 | −86.7 | −97.0 | −74.1 | −66.5 | −83.3 |
| Cedrol | −82.3 | −84.4 | −80.1 | −69.7 | −58.3 | −69.9 |
| epi-Cedrol | −76.4 | −88.4 | −92.2 | −68.5 | −55.5 | −75.9 |
| Chamazulene | −97.6 | −96.4 | −110.9 | −76.9 | −73.7 | −95.6 |
| (−)-cis-Chrystanthyl acetate | −83.2 | −77.5 | −87.1 | −71.5 | −60.2 | −80.9 |
| (−)-trans−Chrysanthenyl acetate | −77.0 | −81.4 | −85.3 | −65.9 | −68.9 | −72.4 |
| 1,8-Cineole | −72.7 | −67.6 | −71.5 | −58.1 | −58.6 | −61.0 |
| (E)-Cinnamaldehyde | −93.1 | −85.8 | −100.0 | −76.4 | −73.1 | −81.0 |
| (E)-Cinnamyl acetate | −99.4 | −88.0 | −108.9 | −76.9 | −80.6 | −89.5 |
| (R)-Citronellal | −99.9 | −91.6 | −105.0 | −75.1 | −73.3 | −88.0 |
| (S)-Citronellal | −98.3 | −88.9 | −107.4 | −72.1 | −71.4 | −86.2 |
| (R)-Citronellol | −99.9 | −90.2 | −104.9 | −75.7 | −72.3 | −84.9 |
| (S)-Citronellol | −99.2 | −92.2 | −107.6 | −74.2 | −77.4 | −85.1 |
| (R)-Citronellyl formate | −105.5 | −92.6 | −109.9 | −72.8 | −76.2 | −90.5 |
| (S)-Citronellyl formate | −101.5 | −96.4 | −114.7 | −81.9 | −78.3 | −91.0 |
| α-Copaene | −84.1 | −78.9 | −85.9 | −60.2 | −59.6 | −77.1 |
| Costunolide | −94.5 | −99.2 | −110.2 | −78.2 | −74.9 | −92.6 |
| (R)-Cryptone | −86.6 | −82.4 | −93.5 | −68.2 | −70.4 | −74.8 |
| (S)-Cryptone | −81.5 | −82.9 | −94.9 | −69.8 | −70.6 | −76.6 |
| β-Cubebene | −90.8 | −92.0 | −86.7 | −76.0 | −71.2 | −89.8 |
| Cuminaldehyde | −86.2 | −80.5 | −103.3 | −74.9 | −67.5 | −81.7 |
| ar-Curcumene | −105.3 | −94.0 | −108.6 | −82.8 | −75.8 | −96.4 |
| Curcumol | −83.0 | −93.4 | −91.2 | −73.5 | −69.6 | −86.0 |
| Curdione | −86.2 | −98.1 | −99.0 | −77.3 | −71.7 | −92.0 |
| Curzerene | −91.5 | −86.0 | −104.2 | −76.8 | −67.6 | −90.5 |
| m-Cymene | −83.6 | −81.3 | −92.8 | −72.0 | −67.6 | −79.0 |
| o-Cymene | −83.2 | −78.3 | −87.7 | −63.9 | −63.3 | −72.9 |
| p-Cymene | −79.7 | −78.7 | −91.0 | −70.3 | −63.9 | −75.4 |
| (E)-β-Damascenone | −85.2 | −87.6 | −110.2 | −73.8 | −73.8 | −84.8 |
| (2E,4E)-Decadienal | −105.7 | −97.7 | −112.5 | −81.8 | −78.7 | −90.0 |
| Dodecanal | −102.8 | −93.9 | −101.9 | −77.9 | −73.3 | −94.9 |
| Eremanthin | −97.7 | −97.7 | −98.0 | −83.7 | −81.3 | −100.9 |
| β-Eudesmol | −97.6 | −87.4 | −106.5 | −75.8 | −64.5 | −74.7 |
| γ-Eudesmol | −93.6 | −89.9 | −94.7 | −69.4 | −66.1 | −84.3 |
| Eugenol | −93.2 | −91.7 | −105.2 | −80.0 | −79.1 | −88.4 |
| Eugenol methyl ether | −88.5 | −85.3 | −111.1 | −71.7 | −68.6 | −89.3 |
| Eugenyl acetate | −96.3 | −89.3 | −115.1 | −75.6 | −70.6 | −94.9 |
| (E,E)-α-Farnesene | −115.0 | −107.5 | −112.8 | −86.8 | −85.3 | −100.3 |
| (E)-β-Farnesene | −115.4 | −105.0 | −116.3 | −87.1 | −82.9 | −100.7 |
| (E,E)-Farnesol | −112.4 | −104.6 | −121.4 | −89.6 | −80.8 | −100.9 |
| (+)-Fenchone | −80.0 | −80.9 | −87.1 | −66.1 | −60.8 | −66.9 |
| (-)-Fenchone | −83.3 | −67.5 | −86.2 | −66.5 | −60.9 | −68.8 |
| Flavesone | −82.3 | −84.0 | −95.7 | −68.9 | −64.4 | −78.9 |
| Geranial | −101.7 | −90.8 | −113.0 | −76.1 | −74.5 | −92.0 |
| Geraniol | −103.5 | −98.5 | −110.2 | −77.4 | −76.4 | −93.8 |
| Geranyl formate | −105.9 | −93.9 | −111.4 | −80.8 | −80.3 | −96.2 |
| Germacrene D | −92.1 | −96.7 | −110.5 | −77.1 | −73.0 | −87.3 |
| Germacrone | −85.1 | −97.1 | −94.9 | −71.6 | −67.1 | −80.9 |
| Guiaol | −94.1 | −92.5 | −113.4 | −79.2 | −79.4 | −91.9 |
| α-Gurjunene | −89.9 | −83.2 | −81.3 | −71.5 | −61.3 | −79.8 |
| β-Gurjunene | −77.4 | −64.1 | −81.1 | −64.1 | −58.0 | −75.1 |
| α-Himachalene | −80.4 | −89.7 | −86.5 | −63.7 | −67.9 | −74.3 |
| β-Himachalene | −85.5 | −81.3 | −88.6 | −68.1 | −62.9 | −77.2 |
| Himachalol | −77.2 | −88.3 | −100.8 | −63.6 | −63.7 | −75.6 |
| α-Humulene | −88.9 | −90.9 | −89.1 | −74.9 | −70.6 | −86.7 |
| Leptospermone | −85.5 | −83.2 | −92.9 | −71.2 | −64.1 | −80.0 |
| iso-Leptospermone | −86.1 | −82.7 | −93.7 | −69.1 | −62.6 | −83.5 |
| (R)-Limonene | −82.2 | −76.2 | −92.0 | −72.6 | −67.3 | −79.0 |
| (S)-Limonene | −82.2 | −73.8 | −92.2 | −72.4 | −66.1 | −77.5 |
| (R,S,R)-Limonene oxide | −86.3 | −77.7 | −100.8 | −76.7 | −68.1 | −85.1 |
| (S,R,R)-Limonene oxide | −83.5 | −87.4 | −89.4 | −66.7 | −63.4 | −76.4 |
| (S,R,S)-Limonene oxide | −84.7 | −80.7 | −95.8 | −74.9 | −66.7 | −83.8 |
| (R)-Linalool | −96.0 | −89.3 | −101.4 | −70.9 | −79.0 | −87.0 |
| (S)-Linalool | −100.7 | −87.5 | −102.1 | −71.4 | −70.4 | −87.8 |
| (R)-Linalyl acetate | −101.4 | −88.9 | −105.1 | −73.0 | −74.3 | −82.5 |
| (S)-Linalyl acetate | −102.8 | −90.8 | −106.0 | −68.5 | −74.5 | −82.3 |
| p-Mentha-1(7),8-diene | −82.3 | −82.2 | −94.3 | −69.5 | −65.9 | −79.3 |
| (+)-Menthol | −82.9 | −86.2 | −95.0 | −71.8 | −66.6 | −77.7 |
| (-)-Menthol | −82.3 | −84.5 | −95.1 | −71.1 | −69.2 | −79.4 |
| Menthone | −83.2 | −77.8 | −94.7 | −69.3 | −70.0 | −74.4 |
| iso-Menthone | −81.0 | −79.8 | −97.6 | −64.4 | −63.5 | −80.1 |
| α-Muurolene | −86.9 | −81.9 | −96.9 | −72.0 | −66.0 | −83.7 |
| (+)-γ-Muurolene | −82.3 | −82.9 | −83.1 | −72.2 | −66.6 | −84.4 |
| (-)-γ-Muurolene | −88.4 | −86.2 | −106.7 | −74.5 | −68.5 | −86.8 |
| Myrcene | −98.7 | −90.1 | −102.2 | −74.9 | −71.4 | −84.3 |
| Neral | −102.6 | −91.8 | −110.5 | −81.5 | −72.4 | −91.2 |
| (E)-Nerolidol | −110.7 | −101.4 | −113.8 | −83.5 | −76.1 | −100.6 |
| (E)-β-Ocimene | −97.0 | −90.2 | −103.6 | −76.3 | −75.6 | −86.7 |
| (Z)-β-Ocimene | −98.3 | −88.7 | −103.2 | −78.6 | −73.9 | −85.1 |
| Octanal | −89.7 | −83.8 | −99.5 | −71.3 | −72.4 | −80.5 |
| (R)-2-Octen-3-ol | −88.1 | −88.4 | −96.6 | −71.9 | −70.7 | −81.9 |
| (S)-1-Octen-3-ol | −94.2 | −90.7 | −93.4 | −77.1 | −74.7 | −80.0 |
| 3-Octanone | −88.9 | −85.3 | −94.7 | −71.7 | −72.9 | −80.3 |
| Patchouli alcohol | −63.5 | −57.1 | −66.7 | −51.8 | −43.0 | −67.9 |
| (R)-Phellandral | −87.6 | −85.9 | −102.5 | −74.4 | −66.2 | −81.1 |
| (S)-Phellandral | −87.7 | −83.7 | −101.6 | −74.4 | −66.5 | −79.2 |
| (R)-α-Phellandrene | −81.1 | −82.9 | −92.5 | −70.1 | −65.3 | −76.4 |
| (S)-α-Phellandrene | −81.6 | −82.5 | −92.3 | −69.7 | −65.6 | −76.6 |
| (R)-β-Phellandrene | −84.4 | −83.7 | −94.0 | −69.8 | −65.5 | −75.2 |
| (S)-β-Phellandrene | −82.9 | −84.5 | −94.0 | −71.2 | −67.5 | −77.7 |
| Phytol | −106.3 | −94.2 | −118.9 | −74.9 | −75.6 | −93.3 |
| Phytone | −106.4 | −94.3 | −116.9 | −79.8 | −72.3 | −90.4 |
| (+)-α-Pinene | −79.0 | −70.7 | −79.7 | −59.4 | −54.6 | −63.7 |
| (-)-α-Pinene | −77.3 | −70.4 | −72.9 | −61.3 | −54.7 | −63.6 |
| (+)-β-Pinene | −76.8 | −71.8 | −79.4 | −63.7 | −53.0 | −65.2 |
| (-)-β-Pinene | −78.8 | −73.6 | −73.9 | −61.9 | −56.1 | −64.7 |
| (+)-Pinocamphone | −74.9 | −72.6 | −79.4 | −63.2 | −62.4 | −66.4 |
| (-)-Pinocamphone | −73.2 | −79.3 | −81.8 | −62.0 | −61.4 | −67.2 |
| (+)-iso-Pinocamphone | −74.9 | −75.0 | −74.9 | −66.6 | −55.1 | −66.5 |
| (-)-iso-Pinocamphone | −77.1 | −80.7 | −77.5 | −64.0 | −55.6 | −68.3 |
| (+)-cis-Pinocarveol | −73.9 | −78.1 | −79.5 | −67.7 | −57.4 | −70.2 |
| (-)-cis-Pinocarveol | −74.1 | −76.5 | −78.8 | −67.0 | −58.6 | −66.3 |
| (+)-trans-Pinocarveol | −74.7 | −80.5 | −78.7 | −65.8 | −57.2 | −70.6 |
| (-)-trans-Pinocarveol | −77.6 | −80.0 | −82.6 | −60.5 | −55.5 | −70.8 |
| (+)-Piperitone oxide | −82.0 | −81.5 | −98.5 | −66.2 | −65.2 | −77.8 |
| (-)-Piperitone oxide | −81.6 | −83.9 | −94.9 | −68.6 | −60.8 | −82.8 |
| (-)-iso-Pulegol | −82.5 | −85.1 | −98.8 | −75.2 | −66.7 | −79.3 |
| (R)-Pulegone | −84.0 | −83.1 | −96.1 | −66.4 | −65.5 | −78.3 |
| (S)-Pulegone | −83.6 | −78.6 | −93.3 | −67.2 | −66.2 | −78.9 |
| Rotundifolone | −83.1 | −79.0 | −96.6 | −66.4 | −62.1 | −80.7 |
| (+)-Sabinene | −86.4 | −84.0 | −92.2 | −70.5 | −68.6 | −77.4 |
| (-)-Sabinene | −87.8 | −85.9 | −94.7 | −71.5 | −69.6 | −77.0 |
| cis-Sabinene hydrate | −82.4 | −81.1 | −92.4 | −68.0 | −60.8 | −78.2 |
| (Z)-α-Santalol | −105.7 | −95.3 | −108.8 | −84.7 | −70.7 | −95.8 |
| (E)-β-Santalol | −104.8 | −95.6 | −106.2 | −77.0 | −70.9 | −86.6 |
| (Z)-β-Santalol | −104.4 | −94.4 | −106.2 | −79.8 | −73.2 | −92.2 |
| β-Sesquiphellandrene | −103.8 | −99.0 | −115.7 | −84.8 | −75.3 | −101.1 |
| Spathulenol | −90.7 | −88.0 | −98.4 | −77.8 | −67.9 | −90.4 |
| (Z)-Spiroether | −111.8 | −84.9 | −103.1 | −87.1 | −79.3 | −102.0 |
| γ-Terpinene | −81.3 | −79.3 | −93.2 | −71.2 | −65.3 | −76.6 |
| (R)-Terpinen-4-ol | −80.4 | −81.9 | −89.5 | −69.0 | −64.9 | −75.3 |
| (S)-Terpinen-4-ol | −82.1 | −81.8 | −88.0 | −70.4 | −64.4 | −76.4 |
| (R)-α-Terpineol | −82.6 | −88.3 | −91.6 | −65.6 | −66.0 | −72.6 |
| (S)-α-Terpineol | −88.7 | −86.8 | −94.1 | −71.6 | −63.5 | −82.0 |
| Terpinolene | −80.7 | −80.1 | −94.7 | −68.8 | −63.9 | −77.4 |
| (-)-α-Thujone | −87.2 | −89.3 | −94.5 | −66.9 | −69.2 | −78.1 |
| (+)-β-Thujone | −86.9 | −80.5 | −94.2 | −73.7 | −69.7 | −79.2 |
| Thymohydroquinone dimethyl ether | −89.5 | −82.8 | −104.6 | −73.1 | −67.0 | −85.0 |
| Thymol | −84.4 | −87.5 | −94.6 | −72.9 | −70.8 | −78.4 |
| 2-Undecanone | −101.3 | −94.0 | −108.3 | −78.4 | −72.8 | −90.2 |
| Valencene | −84.7 | −81.7 | −92.6 | −74.4 | −68.3 | −81.7 |
| (+)-Verbenone | −84.7 | −73.2 | −82.5 | −68.4 | −54.8 | −71.2 |
| (-)-Verbenone | −83.8 | −77.7 | −77.4 | −65.4 | −57.8 | −68.0 |
| Viridiflorene | −86.8 | −90.2 | −91.0 | −76.3 | −69.4 | −88.8 |
| α-Zingiberene | −106.4 | −100.5 | −115.4 | −82.7 | −71.4 | −98.6 |
a Human angiotensin-converting enzyme 2 (hACE2).