Table 9 Binding free-energy values are calculated through the molecular docking of the polymers, POE, and JOE major constituents and the bacterial key metabolic enzymes as receptors.
Ligand | Binding Free Energy ΔG (- kcal/mol) | ||||||
|---|---|---|---|---|---|---|---|
1JZQ * | 1KZN | 2VEG | 2ZDQ | 3RAE | 3SRW | 3UDI | |
Phenolic acids | |||||||
Ellagic | -8.2 | -8.3 | -7.8 | -9.8 | -8.0 | -8.7 | -7.9 |
Cinnamic | -5.7 | -6.0 | -5.3 | -7.5 | -5.7 | -5.8 | -5.4 |
Caffeic | -6.1 | -6.2 | -5.7 | -8.0 | -6.2 | -6.4 | -6.1 |
Gallic | -5.7 | -5.9 | -5.5 | -6.8 | -5.7 | -5.7 | -5.9 |
p-Coumaric | -5.7 | -6.0 | -5.2 | -7.8 | -5.6 | -6.1 | -5.8 |
p-Hydroxybenzoic | -5.3 | -5.7 | -4.9 | -6.7 | -5.4 | -5.4 | -5.4 |
Protocatechuic | -5.6 | -6.1 | -5.5 | -6.9 | -5.5 | -5.6 | -5.6 |
Syringic | -5.6 | -5.4 | -4.9 | -6.8 | -6.1 | -6.0 | -5.3 |
Ferulic | -6.0 | -6.3 | -5.3 | -7.6 | -6.5 | -6.5 | -6.0 |
Vanillic | -5.5 | -6.0 | -5.1 | -6.9 | -5.6 | -5.7 | -5.6 |
Flavonoids | |||||||
Naringenin | -7.9 | -8.2 | -7.3 | -8.9 | -7.9 | -8.6 | -7.7 |
Apigenin | -7.9 | -8.4 | -7.1 | -8.8 | -8.1 | -8.4 | -7.9 |
Luteolin | -8.1 | -8.9 | -7.6 | -9.1 | -8.1 | -8.9 | -8.3 |
Rutin | -9.9 | -7.4 | -8.6 | -8.4 | -8.3 | -9.0 | -9.8 |
Hesperidin | -9.7 | -9.8 | -8.2 | -10.4 | -9.0 | -11.1 | -9.5 |
Kaempferol | -8.2 | -8.0 | -6.6 | -8.8 | -8.0 | -8.7 | -8.3 |
Quercetin | -8.3 | -8.3 | -7.0 | -8.9 | -8.0 | -9.0 | -8.5 |
Catechin | -7.9 | -8.4 | -7.6 | -9.3 | -7.6 | -8.5 | -8.2 |
Fatty acids | |||||||
Erucic | -5.3 | -5.7 | -5.0 | -7.0 | -5.5 | -6.2 | -5.1 |
Gondoic | -5.7 | -6.2 | -5.1 | -7.2 | -5.2 | -6.0 | -5.3 |
Oleic | -5.7 | -6.0 | -5.3 | -7.3 | -5.9 | -6.1 | -5.3 |
Polymers | |||||||
Shellac | -7.1 | -6.1 | -6.2 | -6.0 | -6.5 | -7.6 | -6.9 |
CMC | -5.2 | -4.6 | -4.7 | -5.7 | -5.0 | -5.1 | -5.7 |
