Table 4.
Normalized docking scores ( DSnorm, kJ/mol) of essential oil components with bovine odorant binding protein (BtOBP), cruzain, torpedo acetylcholinesterase (TcAChE), Bacillus anthracis nicotinate mononucleotide adenylytransferase (BaNadD), Russell’s viper phospholipase A2 (DrPLA2), and Escherichia coli l-aspartate aminotransferase (EcAspTA).
| Compound | BtOBP | Cruzain | TcAChE | BaNadD | DrPLA2 | EcAspTA |
|---|---|---|---|---|---|---|
| 1GT3 | 1ME3 | 6G1U | 3HFJ | 1FV0 | 2Q7W | |
| (E)-Anethole | −90.2 | −73.3 | −96.8 | −112.9 | −85.3 | −88.1 |
| allo-Aromadendrene | −85.0 | −70.6 | −92.8 | −105.8 | −87.8 | −79.6 |
| Artemiseole | −84.8 | −74.2 | −84.2 | −90.6 | −68.0 | −71.7 |
| (R)-Artemisia alcohol | −88.4 | −68.3 | −89.5 | −94.8 | −80.7 | −81.5 |
| (S)-Artemisia alcohol | −86.1 | −74.0 | −94.8 | −101.4 | −82.5 | −81.4 |
| Artemisia ketone | −93.1 | −77.3 | −91.5 | −107.9 | −87.8 | −80.6 |
| Ascaridole | −79.7 | −54.4 | −72.1 | −79.7 | −75.0 | −65.3 |
| Benzyl benzoate | −105.0 | −82.8 | −115.8 | −128.1 | −97.3 | −89.9 |
| (Z)-trans-α-Bergamotol | −1 00.7 | −73.6 | −107.0 | −94.2 | −92.6 | −85.8 |
| Bicyclogermacrene | −97.5 | −82.4 | −95.6 | −105.5 | −89.7 | −89.0 |
| Bicyclosesquiphellandrene | −92.2 | −52.5 | −91.2 | −110.7 | −88.4 | −75.7 |
| α-Bisabolol oxide A | −94.7 | −66.1 | −102.8 | −102.6 | −77.1 | −82.7 |
| α-Bisabolol oxide B | −104.6 | −90.4 | −107.0 | −121.9 | −94.2 | −89.8 |
| Bisabolone oxide A | −100.1 | −71.9 | −96.8 | −84.7 | −81.2 | −86.7 |
| (+)-Borneol | −72.5 | −51.0 | −72.0 | −47.8 | −61.4 | −62.5 |
| (-)-Borneol | −78.3 | −53.1 | −70.8 | −49.0 | −63.3 | −56.2 |
| (+)-iso-Borneol | −73.7 | −55.6 | −74.6 | −31.0 | −60.9 | −59.7 |
| (-)-iso-Borneol | −73.2 | −55.3 | −77.7 | −52.6 | −51.0 | −57.4 |
| α-Bulnesene | −93.4 | −89.3 | −109.3 | −115.7 | −94.4 | −95.3 |
| δ-Cadinene | −79.5 | −86.8 | −105.1 | −116.8 | −94.8 | −82.3 |
| Τ-Cadinol | −87.8 | −71.8 | −117.7 | −121.7 | −86.0 | −87.0 |
| (R)-Calamene | −80.3 | −84.4 | −116.5 | −120.4 | −91.3 | −87.7 |
| (S)-Calamene | −80.1 | −82.5 | −116.2 | −121.8 | −93.0 | −88.3 |
| (+)-Camphene | −79.0 | −62.1 | −77.0 | −75.9 | −69.3 | −67.5 |
| (-)-Camphene | −77.7 | −62.8 | −75.2 | −77.4 | −71.3 | −70.6 |
| (+)-Camphor | −76.0 | −57.0 | −75.0 | −49.0 | −53.5 | −54.1 |
| (-)-Camphor | −80.0 | −54.1 | −74.4 | −52.9 | −61.2 | −56.4 |
| (+)-δ-3-Carene | −80.4 | −64.2 | −80.6 | −88.0 | −71.8 | −72.5 |
| (-)-δ-3-Carene | −82.0 | −68.9 | −84.4 | −90.2 | −72.8 | −72.9 |
| Carvacrol | −82.4 | −77.7 | −94.8 | −106.7 | −81.6 | −87.5 |
| Carvacrol methyl ether | −85.6 | −79.3 | −96.6 | −111.5 | −84.2 | −93.6 |
| (+)-cis-Carveol | −89.1 | −77.3 | −96.9 | −109.4 | −81.3 | −87.6 |
| (-)-cis-Carveol | −89.0 | −82.1 | −95.5 | −109.0 | −83.2 | −89.4 |
| (R)-Carvone | −86.0 | −80.7 | −94.6 | −109.9 | −83.5 | −91.5 |
| (S)-Carvone | −88.0 | −77.2 | −94.1 | −105.9 | −82.8 | −87.2 |
| (E)-Caryophyllene | −87.3 | −60.4 | −88.1 | −87.3 | −87.4 | −78.6 |
| Caryophyllene oxide | −95.1 | −73.1 | −90.1 | −97.0 | −83.8 | −77.8 |
| Cedrol | −87.7 | −63.1 | −96.4 | −84.4 | −86.3 | −70.9 |
| epi-Cedrol | −84.0 | −59.7 | −83.3 | −86.7 | −80.0 | −76.2 |
| Chamazulene | −95.2 | −89.2 | −123.0 | −132.1 | −98.9 | −101.6 |
| (-)-cis-Chrystanthyl acetate | −85.8 | −63.7 | −89.8 | −73.8 | −76.5 | −71.5 |
| (-)-trans-Chrysanthenyl acetate | −80.9 | −69.7 | −82.4 | −78.5 | −76.5 | −68.6 |
| 1,8-Cineole | −69.3 | −51.1 | −73.2 | −54.4 | −49.4 | −47.3 |
| (E)-Cinnamaldehyde | −87.7 | −77.6 | −98.2 | −110.1 | −85.7 | −89.5 |
| (E)-Cinnamyl acetate | −95.9 | −88.2 | −107.4 | −132.5 | −94.6 | −103.1 |
| (R)-Citronellal | −98.1 | −90.5 | −109.3 | −120.7 | −88.3 | −105.7 |
| (S)-Citronellal | −95.0 | −89.7 | −108.5 | −123.3 | −86.9 | −104.1 |
| (R)-Citronellol | −91.0 | −90.0 | −108.2 | −122.4 | −88.6 | −107.7 |
| (S)-Citronellol | −92.5 | −91.9 | −108.5 | −122.0 | −90.3 | −100.3 |
| (R)-Citronellyl formate | −98.0 | −93.5 | −118.7 | −129.5 | −87.5 | −108.5 |
| (S)-Citronellyl formate | −99.7 | −95.1 | −111.2 | −135.6 | −91.5 | −94.8 |
| α-Copaene | −88.9 | −69.9 | −84.6 | −78.7 | −81.7 | −61.9 |
| Costunolide | −106.8 | −87.5 | −116.7 | −120.1 | −100.3 | −89.1 |
| (R)-Cryptone | −74.9 | −68.1 | −92.2 | −100.0 | −78.5 | −80.8 |
| (S)-Cryptone | −79.0 | −68.5 | −91.6 | −100.7 | −82.7 | −79.6 |
| β-Cubebene | −99.8 | −67.2 | −106.9 | −112.2 | −93.9 | −94.8 |
| Cuminaldehyde | −84.9 | −79.1 | −95.3 | −109.1 | −90.1 | −89.5 |
| ar-Curcumene | −98.1 | −87.5 | −116.0 | −125.7 | −94.1 | −95.3 |
| Curcumol | −90.1 | −67.6 | −100.4 | −88.0 | −87.6 | −81.5 |
| Curdione | −96.4 | −75.1 | −99.3 | −116.3 | −91.0 | −78.7 |
| Curzerene | −96.4 | −80.3 | −109.4 | −89.7 | −91.1 | −86.4 |
| m-Cymene | −78.9 | −73.1 | −96.1 | −99.1 | −76.6 | −88.0 |
| o-Cymene | −77.0 | −61.9 | −89.8 | −97.8 | −76.2 | −77.2 |
| p-Cymene | −82.8 | −73.2 | −91.3 | −96.8 | −80.9 | −84.3 |
| (E)-β-Damascenone | −90.1 | −80.5 | −100.7 | −105.4 | −88.9 | −80.0 |
| (2E,4E)-Decadienal | −96.4 | −87.0 | −110.4 | −129.7 | −95.8 | −114.8 |
| Dodecanal | −95.8 | −83.7 | −110.3 | −127.3 | −89.2 | −108.9 |
| Eremanthin | −80.1 | −87.9 | −121.3 | −132.4 | −98.7 | −91.8 |
| β-Eudesmol | −95.2 | −76.1 | −98.6 | −114.1 | −85.3 | −87.1 |
| γ-Eudesmol | −94.9 | −78.2 | −106.1 | −105.2 | −89.7 | −89.1 |
| Eugenol | −90.4 | −82.4 | −103.9 | −119.3 | −87.3 | −98.8 |
| Eugenol methyl ether | −93.6 | −78.1 | −106.3 | −116.8 | −89.3 | −94.4 |
| Eugenyl acetate | −94.9 | −83.4 | −109.2 | −126.1 | −100.1 | −104.6 |
| (E,E)-α-Farnesene | −115.5 | −103.7 | −129.8 | −131.8 | −101.2 | −111.4 |
| (E)-β-Farnesene | −112.1 | −103.2 | −122.7 | −131.8 | −105.3 | −108.6 |
| (E,E)-Farnesol | −116.8 | −96.2 | −133.0 | −135.6 | −100.5 | −109.0 |
| (+)-Fenchone | −78.4 | −60.5 | −79.5 | −79.8 | −62.4 | −69.9 |
| (-)-Fenchone | −80.3 | −61.5 | −81.0 | −84.2 | −65.5 | −60.7 |
| Flavesone | −87.1 | −56.0 | −88.6 | −92.1 | −85.2 | −80.3 |
| Geranial | −96.5 | −94.9 | −111.7 | −119.3 | −92.1 | −101.5 |
| Geraniol | −95.5 | −93.6 | −109.7 | −118.0 | −94.3 | −107.3 |
| Geranyl formate | −100.2 | −89.7 | −115.4 | −128.3 | −94.8 | −114.1 |
| Germacrene D | −102.4 | −88.8 | −109.9 | −116.5 | −93.7 | −90.0 |
| Germacrone | −92.4 | −68.3 | −94.5 | −102.9 | −88.3 | −80.0 |
| Guiaol | −100.8 | −88.5 | −113.3 | −107.5 | −92.6 | −94.0 |
| α-Gurjunene | −80.6 | −61.6 | −84.6 | −100.0 | −83.6 | −78.1 |
| β-Gurjunene | −89.3 | −38.8 | −80.3 | 11.3 | −77.6 | −71.1 |
| α-Himachalene | −89.2 | −67.9 | −83.9 | −96.3 | −87.6 | −73.4 |
| β-Himachalene | −81.9 | −65.4 | −96.1 | −110.8 | −91.4 | −76.8 |
| Himachalol | −91.5 | −64.1 | −81.2 | −24.7 | −81.7 | −66.3 |
| α-Humulene | −94.0 | −80.0 | −89.9 | −113.6 | −89.2 | −82.5 |
| Leptospermone | −89.6 | −64.0 | −92.2 | −102.7 | −88.8 | −80.7 |
| iso-Leptospermone | −92.8 | −63.0 | −90.1 | −99.4 | −86.2 | −78.2 |
| (R)-Limonene | −86.2 | −75.7 | −92.4 | −99.6 | −81.7 | −86.8 |
| (S)-Limonene | −84.9 | −77.6 | −93.4 | −99.8 | −83.3 | −87.3 |
| (R,S,R)-Limonene oxide | −87.1 | −76.0 | −93.2 | −110.7 | −84.9 | −86.3 |
| (S,R,R)-Limonene oxide | −84.6 | −68.8 | −85.0 | −84.3 | −76.2 | −69.8 |
| (S,R,S)-Limonene oxide | −91.2 | −73.8 | −97.4 | −93.6 | −85.1 | −87.9 |
| (R)-Linalool | −95.5 | −89.9 | −116.6 | −112.4 | −90.3 | −89.9 |
| (S)-Linalool | −93.0 | −88.9 | −110.1 | −111.9 | −91.0 | −95.7 |
| (R)-Linalyl acetate | −96.9 | −87.1 | −107.1 | −112.5 | −87.1 | −95.2 |
| (S)-Linalyl acetate | −100.0 | −90.5 | −110.2 | −114.3 | −86.6 | −87.1 |
| p-Mentha-1(7),8-diene | −83.3 | −74.4 | −93.6 | −100.0 | −82.9 | −84.9 |
| (+)-Menthol | −86.1 | −66.4 | −98.6 | −106.1 | −79.2 | −90.8 |
| (-)-Menthol | −81.0 | −68.9 | −97.5 | −106.3 | −80.5 | −89.7 |
| Menthone | −82.4 | −72.0 | −92.6 | −98.2 | −82.8 | −83.5 |
| iso-Menthone | −79.9 | −64.8 | −88.2 | −102.4 | −75.1 | −82.0 |
| α-Muurolene | −91.2 | −79.9 | −95.6 | −113.7 | −90.0 | −82.8 |
| (+)-γ-Muurolene | −85.2 | −77.0 | −98.7 | −113.9 | −93.2 | −78.7 |
| (-)-γ-Muurolene | −83.1 | −83.4 | −96.9 | −106.3 | −82.9 | −80.5 |
| Myrcene | −90.4 | −88.8 | −109.0 | −112.7 | −90.3 | −101.1 |
| Neral | −95.1 | −94.1 | −111.1 | −122.8 | −90.9 | −105.4 |
| (E)-Nerolidol | −111.5 | −101.8 | −131.9 | −131.3 | −99.6 | −110.5 |
| (E)-β-Ocimene | −91.8 | −89.4 | −104.6 | −116.4 | −89.0 | −97.0 |
| (Z)-β-Ocimene | −89.7 | −90.6 | −106.8 | −112.1 | −90.3 | −94.4 |
| Octanal | −85.8 | −79.8 | −97.6 | −112.0 | −85.7 | −102.7 |
| (R)-2-Octen-3-ol | −84.3 | −81.5 | −106.9 | −107.1 | −83.3 | −101.1 |
| (S)-1-Octen-3-ol | −84.5 | −82.4 | −108.4 | −105.9 | −85.0 | −99.5 |
| 3-Octanone | −84.2 | −82.5 | −102.6 | −111.6 | −82.9 | −101.8 |
| Patchouli alcohol | −75.1 | −41.4 | −71.1 | 100.1 | −10.1 | −49.2 |
| (R)-Phellandral | −92.3 | −79.3 | −97.4 | −108.1 | −88.9 | −89.5 |
| (S)-Phellandral | −92.9 | −79.9 | −96.1 | −109.2 | −88.9 | −88.8 |
| (R)-α-Phellandrene | −84.0 | −69.7 | −94.7 | −100.8 | −82.4 | −83.8 |
| (S)-α-Phellandrene | −84.3 | −69.6 | −93.5 | −99.4 | −82.6 | −80.6 |
| (R)-β-Phellandrene | −82.2 | −69.9 | −93.5 | −102.0 | −80.6 | −84.1 |
| (S)-β-Phellandrene | −83.8 | −69.0 | −93.2 | −100.5 | −80.2 | −81.2 |
| Phytol | −112.8 | −93.8 | −132.4 | −134.7 | −102.4 | −112.9 |
| Phytone | −117.8 | −92.1 | −124.5 | −131.1 | −99.7 | −107.2 |
| (+)-α-Pinene | −74.2 | −58.0 | −73.4 | −62.4 | −62.5 | −54.4 |
| (-)-α-Pinene | −72.8 | −58.3 | −70.4 | −64.6 | −61.7 | −57.2 |
| (+)-β-Pinene | −70.9 | −57.8 | −74.0 | −64.1 | −60.9 | −55.5 |
| (-)-β-Pinene | −73.5 | −58.4 | −73.1 | −65.0 | −63.7 | −57.0 |
| (+)-Pinocamphone | −76.5 | −58.2 | −73.6 | −53.1 | −55.4 | −63.6 |
| (-)-Pinocamphone | −76.6 | −66.1 | −76.5 | −65.9 | −72.3 | −62.7 |
| (+)-iso-Pinocamphone | −75.3 | −59.0 | −76.6 | −54.0 | −59.1 | −58.1 |
| (-)-iso-Pinocamphone | −76.2 | −59.6 | −76.7 | −56.4 | −65.8 | −56.2 |
| (+)-cis-Pinocarveol | −75.7 | −58.2 | −75.2 | −51.7 | −57.5 | −58.1 |
| (-)-cis-Pinocarveol | −75.7 | −63.9 | −73.5 | −52.5 | −66.3 | −54.5 |
| (+)-trans-Pinocarveol | −77.5 | −60.6 | −76.5 | −71.1 | −63.9 | −61.4 |
| (-)-trans-Pinocarveol | −72.4 | −58.6 | −77.2 | −71.4 | −56.3 | −62.6 |
| (+)-Piperitone oxide | −88.5 | −70.5 | −100.5 | −104.2 | −80.4 | −78.0 |
| (-)-Piperitone oxide | −86.0 | −73.6 | −99.6 | −104.5 | −80.7 | −83.8 |
| (-)-iso-Pulegol | −85.1 | −72.0 | −93.5 | −106.7 | −83.5 | −93.8 |
| (R)-Pulegone | −81.8 | −69.9 | −90.3 | −103.9 | −78.4 | −74.4 |
| (S)-Pulegone | −79.7 | −69.6 | −89.3 | −99.9 | −81.5 | −76.4 |
| Rotundifolone | −86.1 | −72.1 | −96.1 | −100.0 | −82.4 | −72.1 |
| (+)-Sabinene | −87.9 | −66.6 | −84.5 | −92.1 | −80.5 | −78.2 |
| (-)-Sabinene | −79.7 | −68.4 | −91.4 | −96.0 | −80.8 | −75.8 |
| cis-Sabinene hydrate | −88.1 | −70.2 | −84.5 | −91.1 | −72.3 | −68.1 |
| (Z)-α-Santalol | −108.5 | −85.6 | −113.4 | −106.8 | −96.8 | −90.7 |
| (E)-β-Santalol | −105.0 | −90.2 | −110.6 | −113.3 | −94.3 | −94.0 |
| (Z)-β-Santalol | −108.0 | −85.3 | −110.4 | −110.9 | −96.5 | −92.6 |
| β-Sesquiphellandrene | −103.9 | −92.2 | −116.6 | −127.5 | −99.4 | −98.3 |
| Spathulenol | −95.9 | −94.8 | −97.7 | −102.8 | −84.3 | −102.2 |
| (Z)-Spiroether | −112.8 | −85.5 | −124.3 | −136.1 | −101.5 | −102.9 |
| γ-Terpinene | −84.3 | −74.9 | −93.4 | −98.7 | −82.8 | −85.9 |
| (R)-Terpinen-4-ol | −87.3 | −66.7 | −81.5 | −94.0 | −80.2 | −72.2 |
| (S)-Terpinen-4-ol | −87.1 | −67.2 | −78.9 | −92.3 | −80.2 | −71.7 |
| (R)-α-Terpineol | −82.0 | −68.0 | −80.3 | −82.2 | −77.6 | −71.3 |
| (S)-α-Terpineol | −76.9 | −75.5 | −103.6 | −101.7 | −86.6 | −84.9 |
| Terpinolene | −83.1 | −69.8 | −89.0 | −101.8 | −84.8 | −72.9 |
| (-)-α-Thujone | −81.4 | −66.2 | −84.9 | −93.4 | −72.6 | −74.1 |
| (+)-β-Thujone | −87.6 | −66.4 | −89.9 | −102.9 | −71.7 | −86.9 |
| Thymohydroquinone dimethyl ether | −86.3 | −75.8 | −103.7 | −116.0 | −85.3 | −95.5 |
| Thymol | −84.4 | −70.8 | −96.4 | −107.1 | −79.7 | −91.8 |
| 2-Undecanone | −94.5 | −90.2 | −110.0 | −129.7 | −91.9 | −107.6 |
| Valencene | −96.7 | −75.1 | −103.3 | −114.7 | −87.8 | −76.6 |
| (+)-Verbenone | −74.3 | −64.5 | −79.3 | −71.6 | −63.9 | −72.3 |
| (-)-Verbenone | −73.5 | −63.1 | −78.0 | −65.3 | −64.8 | −59.3 |
| Viridiflorene | −81.9 | −68.6 | −102.1 | −106.9 | −73.1 | −81.9 |
| α-Zingiberene | −108.3 | −90.9 | −113.8 | −123.4 | −97.7 | −99.9 |