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  MainProtease  Endoribo-Nuclease  ADP RibosePhosphatase  RNA-DependentRNA Polymerase  Spike ProteinBinding 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).