Essential Oils from the Fruits and Leaves of Spondias mombin Linn.: Chemical Composition, Biological Activity, and Molecular Docking Study

Table 8

Molecular docking results of selected compounds from fruit and leaves of Spondias mombin.

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

^∗AHL is the cocrystallized ligand of LasR. Redocking was done for method validation purposes.