| Fruit essential oil | Leaf essential oil | Compound | Binding free energy (ΔG)/kcal mol−1 | Nature of binding interactions | Compound | Binding free energy (ΔG)/kcal mol−1 | Nature of binding interactions | Hydrogen bond interactions | Hydrophobic interactions | Hydrogen bond interactions | Hydrophobic interactions |
| Benzyl benzoate | −10.1 | Asp73, Thr75, Thr115 | Leu36, Tyr64, Asp73, Val76, Ala105, Leu110, Ser129, Ile52 | 2-Hexan-1-ol | −5.1 | | Trp88, Phe101 |
| (E)-ethyl cinnamate | −7.8 | | Trp88, Phe101, Ala101, and Leu110 | 2-Methoxy-4-vinylphenol | −6.7 | | Tyr56, Asp73, Trp88, Phe101, Ala105 and Leu110 |
| Geraniol | −6.7 | Thr75 | Leu36, Tyr56, Tyr64, Trp88, Phe101, Ala105, Trp88, and Leu110 | Methyl salicylate | −6.9 | Tyr56, Thr75, Thr115, Ser129 | Leu36, Tyr64, Asp73, Trp88 |
| Methyleugenol | −6.8 | | Tyr56, Tyr64, Asp73, Trp88, Ala105, Leu110 | | | | |
| Terpineol | −7.4 | Asp73 | Tyr64, Trp88, Leu110, Ala105, and Phe101 | | | | |
| Linalool | −6.6 | Ser129 | Trp88, Phe101, Ala105, Leu110 | Redocked AHL | −8.6 | Trp60, Asp73, Thr75, Ser129 | Val76, Cys79, Leu125 |
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