PMC:7279430 / 56479-66719 JSONTXT

{"target":"https://pubannotation.org/docs/sourcedb/PMC/sourceid/7279430","sourcedb":"PMC","sourceid":"7279430","source_url":"https://www.ncbi.nlm.nih.gov/pmc/7279430","text":"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.\nCompound MainProtease Endoribo-Nuclease ADP RibosePhosphatase RNA-DependentRNA Polymerase Spike ProteinBinding Domain Angiotensin-Converting Enzyme a\n(E)-Anethole −84.9 −83.0 −97.5 −74.0 −65.2 −83.8\nallo-Aromadendrene −86.6 −86.9 −95.8 −74.9 −66.1 −85.3\nArtemiseole −89.2 −83.4 −96.6 −73.0 −67.8 −78.0\n(R)-Artemisia alcohol −84.3 −78.3 −88.2 −66.8 −61.1 −74.7\n(S)-Artemisia alcohol −86.1 −85.4 −98.5 −69.5 −67.1 −77.4\nArtemisia ketone −91.0 −85.7 −97.9 −71.9 −66.9 −77.3\nAscaridole −74.8 −68.2 −86.0 −65.2 −62.6 −64.4\nBenzyl benzoate −104.9 −96.5 −110.3 −82.5 −74.9 −96.4\n(Z)-trans-α-Bergamotol −98.0 −91.2 −105.9 −71.9 −63.6 −83.6\nBicyclogermacrene −85.9 −88.0 −92.5 −75.6 −68.2 −86.1\nBicyclosesquiphellandrene −79.4 −89.6 −86.0 −61.8 −62.5 −78.2\nα-Bisabolol oxide A −88.5 −87.6 −89.1 −71.5 −63.5 −89.7\nα-Bisabolol oxide B −96.6 −92.2 −101.0 −79.7 −75.2 −95.6\nBisabolone oxide A −93.7 −87.9 −98.2 −73.3 −71.0 −78.7\n(+)-Borneol −77.4 −91.8 −100.1 −74.1 −70.9 −73.3\n(−)-Borneol −71.4 −71.5 −78.4 −56.7 −50.1 −73.7\n(+)-iso-Borneol −75.6 −75.3 −75.9 −60.8 −53.2 −71.8\n(−)-iso-Borneol −73.8 −69.2 −75.6 −54.8 −49.3 −72.4\nα-Bulnesene −95.2 −72.4 −78.4 −57.0 −57.8 −101.7\nδ-Cadinene −91.6 −90.2 −112.6 −75.2 −60.0 −93.4\nτ-Cadinol −92.3 −82.8 −82.5 −69.9 −69.8 −87.8\n(R)-Calamene −92.3 −83.5 −97.4 −69.0 −65.6 −87.3\n(S)-Calamene −88.4 −86.8 −95.9 −70.2 −64.7 −87.5\n(+)-Camphene −85.6 −78.9 −83.2 −64.4 −57.9 −72.2\n(−)-Camphene −77.2 −74.1 −87.1 −66.0 −59.8 −67.1\n(+)-Camphor −75.2 −73.1 −77.9 −63.9 −53.8 −69.4\n(−)-Camphor −72.5 −70.0 −75.6 −64.3 −52.8 −70.8\n(+)-δ-3-Carene −87.9 −78.6 −87.0 −65.0 −72.4 −75.8\n(−)-δ-3-Carene −83.9 −88.0 −90.4 −66.8 −67.3 −73.4\nCarvacrol −84.5 −86.6 −94.8 −74.1 −71.0 −81.2\nCarvacrol methyl ether −85.5 −82.5 −103.1 −74.6 −65.8 −83.7\n(+)-cis−Carveol −87.0 −81.8 −97.7 −76.5 −69.7 −80.4\n(−)-cis−Carveol −85.6 −85.0 −95.6 −76.8 −74.3 −81.2\n(R)-Carvone −87.7 −82.4 −98.2 −74.7 −69.2 −83.4\n(S)-Carvone −86.2 −83.2 −98.9 −73.2 −66.3 −82.2\n(E)-Caryophyllene −81.2 −82.2 −93.9 −73.4 −59.2 −75.1\nCaryophyllene oxide −80.6 −86.7 −97.0 −74.1 −66.5 −83.3\nCedrol −82.3 −84.4 −80.1 −69.7 −58.3 −69.9\nepi-Cedrol −76.4 −88.4 −92.2 −68.5 −55.5 −75.9\nChamazulene −97.6 −96.4 −110.9 −76.9 −73.7 −95.6\n(−)-cis-Chrystanthyl acetate −83.2 −77.5 −87.1 −71.5 −60.2 −80.9\n(−)-trans−Chrysanthenyl acetate −77.0 −81.4 −85.3 −65.9 −68.9 −72.4\n1,8-Cineole −72.7 −67.6 −71.5 −58.1 −58.6 −61.0\n(E)-Cinnamaldehyde −93.1 −85.8 −100.0 −76.4 −73.1 −81.0\n(E)-Cinnamyl acetate −99.4 −88.0 −108.9 −76.9 −80.6 −89.5\n(R)-Citronellal −99.9 −91.6 −105.0 −75.1 −73.3 −88.0\n(S)-Citronellal −98.3 −88.9 −107.4 −72.1 −71.4 −86.2\n(R)-Citronellol −99.9 −90.2 −104.9 −75.7 −72.3 −84.9\n(S)-Citronellol −99.2 −92.2 −107.6 −74.2 −77.4 −85.1\n(R)-Citronellyl formate −105.5 −92.6 −109.9 −72.8 −76.2 −90.5\n(S)-Citronellyl formate −101.5 −96.4 −114.7 −81.9 −78.3 −91.0\nα-Copaene −84.1 −78.9 −85.9 −60.2 −59.6 −77.1\nCostunolide −94.5 −99.2 −110.2 −78.2 −74.9 −92.6\n(R)-Cryptone −86.6 −82.4 −93.5 −68.2 −70.4 −74.8\n(S)-Cryptone −81.5 −82.9 −94.9 −69.8 −70.6 −76.6\nβ-Cubebene −90.8 −92.0 −86.7 −76.0 −71.2 −89.8\nCuminaldehyde −86.2 −80.5 −103.3 −74.9 −67.5 −81.7\nar-Curcumene −105.3 −94.0 −108.6 −82.8 −75.8 −96.4\nCurcumol −83.0 −93.4 −91.2 −73.5 −69.6 −86.0\nCurdione −86.2 −98.1 −99.0 −77.3 −71.7 −92.0\nCurzerene −91.5 −86.0 −104.2 −76.8 −67.6 −90.5\nm-Cymene −83.6 −81.3 −92.8 −72.0 −67.6 −79.0\no-Cymene −83.2 −78.3 −87.7 −63.9 −63.3 −72.9\np-Cymene −79.7 −78.7 −91.0 −70.3 −63.9 −75.4\n(E)-β-Damascenone −85.2 −87.6 −110.2 −73.8 −73.8 −84.8\n(2E,4E)-Decadienal −105.7 −97.7 −112.5 −81.8 −78.7 −90.0\nDodecanal −102.8 −93.9 −101.9 −77.9 −73.3 −94.9\nEremanthin −97.7 −97.7 −98.0 −83.7 −81.3 −100.9\nβ-Eudesmol −97.6 −87.4 −106.5 −75.8 −64.5 −74.7\nγ-Eudesmol −93.6 −89.9 −94.7 −69.4 −66.1 −84.3\nEugenol −93.2 −91.7 −105.2 −80.0 −79.1 −88.4\nEugenol methyl ether −88.5 −85.3 −111.1 −71.7 −68.6 −89.3\nEugenyl acetate −96.3 −89.3 −115.1 −75.6 −70.6 −94.9\n(E,E)-α-Farnesene −115.0 −107.5 −112.8 −86.8 −85.3 −100.3\n(E)-β-Farnesene −115.4 −105.0 −116.3 −87.1 −82.9 −100.7\n(E,E)-Farnesol −112.4 −104.6 −121.4 −89.6 −80.8 −100.9\n(+)-Fenchone −80.0 −80.9 −87.1 −66.1 −60.8 −66.9\n(-)-Fenchone −83.3 −67.5 −86.2 −66.5 −60.9 −68.8\nFlavesone −82.3 −84.0 −95.7 −68.9 −64.4 −78.9\nGeranial −101.7 −90.8 −113.0 −76.1 −74.5 −92.0\nGeraniol −103.5 −98.5 −110.2 −77.4 −76.4 −93.8\nGeranyl formate −105.9 −93.9 −111.4 −80.8 −80.3 −96.2\nGermacrene D −92.1 −96.7 −110.5 −77.1 −73.0 −87.3\nGermacrone −85.1 −97.1 −94.9 −71.6 −67.1 −80.9\nGuiaol −94.1 −92.5 −113.4 −79.2 −79.4 −91.9\nα-Gurjunene −89.9 −83.2 −81.3 −71.5 −61.3 −79.8\nβ-Gurjunene −77.4 −64.1 −81.1 −64.1 −58.0 −75.1\nα-Himachalene −80.4 −89.7 −86.5 −63.7 −67.9 −74.3\nβ-Himachalene −85.5 −81.3 −88.6 −68.1 −62.9 −77.2\nHimachalol −77.2 −88.3 −100.8 −63.6 −63.7 −75.6\nα-Humulene −88.9 −90.9 −89.1 −74.9 −70.6 −86.7\nLeptospermone −85.5 −83.2 −92.9 −71.2 −64.1 −80.0\niso-Leptospermone −86.1 −82.7 −93.7 −69.1 −62.6 −83.5\n(R)-Limonene −82.2 −76.2 −92.0 −72.6 −67.3 −79.0\n(S)-Limonene −82.2 −73.8 −92.2 −72.4 −66.1 −77.5\n(R,S,R)-Limonene oxide −86.3 −77.7 −100.8 −76.7 −68.1 −85.1\n(S,R,R)-Limonene oxide −83.5 −87.4 −89.4 −66.7 −63.4 −76.4\n(S,R,S)-Limonene oxide −84.7 −80.7 −95.8 −74.9 −66.7 −83.8\n(R)-Linalool −96.0 −89.3 −101.4 −70.9 −79.0 −87.0\n(S)-Linalool −100.7 −87.5 −102.1 −71.4 −70.4 −87.8\n(R)-Linalyl acetate −101.4 −88.9 −105.1 −73.0 −74.3 −82.5\n(S)-Linalyl acetate −102.8 −90.8 −106.0 −68.5 −74.5 −82.3\np-Mentha-1(7),8-diene −82.3 −82.2 −94.3 −69.5 −65.9 −79.3\n(+)-Menthol −82.9 −86.2 −95.0 −71.8 −66.6 −77.7\n(-)-Menthol −82.3 −84.5 −95.1 −71.1 −69.2 −79.4\nMenthone −83.2 −77.8 −94.7 −69.3 −70.0 −74.4\niso-Menthone −81.0 −79.8 −97.6 −64.4 −63.5 −80.1\nα-Muurolene −86.9 −81.9 −96.9 −72.0 −66.0 −83.7\n(+)-γ-Muurolene −82.3 −82.9 −83.1 −72.2 −66.6 −84.4\n(-)-γ-Muurolene −88.4 −86.2 −106.7 −74.5 −68.5 −86.8\nMyrcene −98.7 −90.1 −102.2 −74.9 −71.4 −84.3\nNeral −102.6 −91.8 −110.5 −81.5 −72.4 −91.2\n(E)-Nerolidol −110.7 −101.4 −113.8 −83.5 −76.1 −100.6\n(E)-β-Ocimene −97.0 −90.2 −103.6 −76.3 −75.6 −86.7\n(Z)-β-Ocimene −98.3 −88.7 −103.2 −78.6 −73.9 −85.1\nOctanal −89.7 −83.8 −99.5 −71.3 −72.4 −80.5\n(R)-2-Octen-3-ol −88.1 −88.4 −96.6 −71.9 −70.7 −81.9\n(S)-1-Octen-3-ol −94.2 −90.7 −93.4 −77.1 −74.7 −80.0\n3-Octanone −88.9 −85.3 −94.7 −71.7 −72.9 −80.3\nPatchouli alcohol −63.5 −57.1 −66.7 −51.8 −43.0 −67.9\n(R)-Phellandral −87.6 −85.9 −102.5 −74.4 −66.2 −81.1\n(S)-Phellandral −87.7 −83.7 −101.6 −74.4 −66.5 −79.2\n(R)-α-Phellandrene −81.1 −82.9 −92.5 −70.1 −65.3 −76.4\n(S)-α-Phellandrene −81.6 −82.5 −92.3 −69.7 −65.6 −76.6\n(R)-β-Phellandrene −84.4 −83.7 −94.0 −69.8 −65.5 −75.2\n(S)-β-Phellandrene −82.9 −84.5 −94.0 −71.2 −67.5 −77.7\nPhytol −106.3 −94.2 −118.9 −74.9 −75.6 −93.3\nPhytone −106.4 −94.3 −116.9 −79.8 −72.3 −90.4\n(+)-α-Pinene −79.0 −70.7 −79.7 −59.4 −54.6 −63.7\n(-)-α-Pinene −77.3 −70.4 −72.9 −61.3 −54.7 −63.6\n(+)-β-Pinene −76.8 −71.8 −79.4 −63.7 −53.0 −65.2\n(-)-β-Pinene −78.8 −73.6 −73.9 −61.9 −56.1 −64.7\n(+)-Pinocamphone −74.9 −72.6 −79.4 −63.2 −62.4 −66.4\n(-)-Pinocamphone −73.2 −79.3 −81.8 −62.0 −61.4 −67.2\n(+)-iso-Pinocamphone −74.9 −75.0 −74.9 −66.6 −55.1 −66.5\n(-)-iso-Pinocamphone −77.1 −80.7 −77.5 −64.0 −55.6 −68.3\n(+)-cis-Pinocarveol −73.9 −78.1 −79.5 −67.7 −57.4 −70.2\n(-)-cis-Pinocarveol −74.1 −76.5 −78.8 −67.0 −58.6 −66.3\n(+)-trans-Pinocarveol −74.7 −80.5 −78.7 −65.8 −57.2 −70.6\n(-)-trans-Pinocarveol −77.6 −80.0 −82.6 −60.5 −55.5 −70.8\n(+)-Piperitone oxide −82.0 −81.5 −98.5 −66.2 −65.2 −77.8\n(-)-Piperitone oxide −81.6 −83.9 −94.9 −68.6 −60.8 −82.8\n(-)-iso-Pulegol −82.5 −85.1 −98.8 −75.2 −66.7 −79.3\n(R)-Pulegone −84.0 −83.1 −96.1 −66.4 −65.5 −78.3\n(S)-Pulegone −83.6 −78.6 −93.3 −67.2 −66.2 −78.9\nRotundifolone −83.1 −79.0 −96.6 −66.4 −62.1 −80.7\n(+)-Sabinene −86.4 −84.0 −92.2 −70.5 −68.6 −77.4\n(-)-Sabinene −87.8 −85.9 −94.7 −71.5 −69.6 −77.0\ncis-Sabinene hydrate −82.4 −81.1 −92.4 −68.0 −60.8 −78.2\n(Z)-α-Santalol −105.7 −95.3 −108.8 −84.7 −70.7 −95.8\n(E)-β-Santalol −104.8 −95.6 −106.2 −77.0 −70.9 −86.6\n(Z)-β-Santalol −104.4 −94.4 −106.2 −79.8 −73.2 −92.2\nβ-Sesquiphellandrene −103.8 −99.0 −115.7 −84.8 −75.3 −101.1\nSpathulenol −90.7 −88.0 −98.4 −77.8 −67.9 −90.4\n(Z)-Spiroether −111.8 −84.9 −103.1 −87.1 −79.3 −102.0\nγ-Terpinene −81.3 −79.3 −93.2 −71.2 −65.3 −76.6\n(R)-Terpinen-4-ol −80.4 −81.9 −89.5 −69.0 −64.9 −75.3\n(S)-Terpinen-4-ol −82.1 −81.8 −88.0 −70.4 −64.4 −76.4\n(R)-α-Terpineol −82.6 −88.3 −91.6 −65.6 −66.0 −72.6\n(S)-α-Terpineol −88.7 −86.8 −94.1 −71.6 −63.5 −82.0\nTerpinolene −80.7 −80.1 −94.7 −68.8 −63.9 −77.4\n(-)-α-Thujone −87.2 −89.3 −94.5 −66.9 −69.2 −78.1\n(+)-β-Thujone −86.9 −80.5 −94.2 −73.7 −69.7 −79.2\nThymohydroquinone dimethyl ether −89.5 −82.8 −104.6 −73.1 −67.0 −85.0\nThymol −84.4 −87.5 −94.6 −72.9 −70.8 −78.4\n2-Undecanone −101.3 −94.0 −108.3 −78.4 −72.8 −90.2\nValencene −84.7 −81.7 −92.6 −74.4 −68.3 −81.7\n(+)-Verbenone −84.7 −73.2 −82.5 −68.4 −54.8 −71.2\n(-)-Verbenone −83.8 −77.7 −77.4 −65.4 −57.8 −68.0\nViridiflorene −86.8 −90.2 −91.0 −76.3 −69.4 −88.8\nα-Zingiberene −106.4 −100.5 −115.4 −82.7 −71.4 −98.6\na Human angiotensin-converting enzyme 2 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