Table 2 Docking score and free binding energy calculation of best-ranked plant metabolites against selected molecular targets.
Target | Compound | Docking score (kcal/mol) |
|---|---|---|
Complex I | trans-β-caryophyllene | − 5.8 |
Viridiflorol | − 5.5 | |
Germacrene D | − 5.3 | |
Carvacrol | − 4.9 | |
γ-terpinene | − 4.7 | |
p-cymene | − 4.7 | |
Thymol | − 4.7 | |
β-pinene | − 4.6 | |
Limonene | − 4.6 | |
Sabinene | − 4.6 | |
Complex II | Thymol | − 6.2 |
Carvacrol | − 5.8 | |
Viridiflorol | − 5.7 | |
Limonene | − 5.4 | |
γ-terpinene | − 5.3 | |
p-cymene | − 5.3 | |
Sabinene | − 5.0 | |
β-pinene | − 4.9 | |
trans-β-caryophyllene | − 4.6 | |
α-pinene | − 4.5 | |
Complex III | p-cymene | − 6.6 |
Sabinene | − 6.6 | |
Carvacrol | − 6.4 | |
γ-terpinene | − 6.4 | |
Limonene | − 6.4 | |
α-pinene | − 6.0 | |
delta-carene | − 6.0 | |
Thymol | − 5.8 | |
β-pinene | − 5.4 | |
trans-β-caryophyllene | − 4.7 | |
Complex IV | Viridiflorol | − 4.0 |
Carvacrol | − 3.9 | |
trans-β-caryophyllene | − 3.9 | |
Germacrene D | − 3.8 | |
γ-terpinene | − 3.7 | |
p-Cymene | − 3.6 | |
Sabinene | − 3.6 | |
Thymol | − 3.6 | |
delta-carene | − 3.4 | |
Limonene | − 3.4 | |
Acetylcholinesterase | p-Cymene | − 6.9 |
Carvacrol | − 6.8 | |
γ-terpinene | − 6.8 | |
delta-carene | − 6.6 | |
Limonene | − 6.6 | |
Vidiriflorol | − 6.5 | |
trans-β-caryophyllene | − 6.5 | |
Germacrene D | − 6.4 | |
β-pinene | − 6.4 | |
Sabinene | − 6.3 |
