Skip to main content
. 2021 Sep 30;26(19):5935. doi: 10.3390/molecules26195935

Table 5.

Binding energy of docked molecule expressed on Kcal/mol.

Phenolic
Structure
Docking Score Grid Energy
Min Max Average Min Max Average
Phytosome designed with lecithin Gallic acid −4.47 −4.86 −4.73 ± 0.23 −29.98 −31.37 −30.83 ± 0.75
Ellagic acid −4.32 −4.47 −4.31 ± 0.15 −31.33 −4.47 −32.88 ± 1.31
Quercetin −5.31 −5.41 −5.05 ± 0.50 −29.90 −34.23 −33.04 ± 2.57
Catechin −3.50 −5.36 −4.49 ± 0.66 −19.71 −38.93 −29.14 ± 9.18
Epicatechin −3.38 −5.23 −4.36 ± 0.66 −22.43 −39.96 −33.05 ± 6.71
Phytosome designed with lecithin conjugated with cholesterol Gallic acid −4.06 −4.13 −4.09 ± 0.04 −12.66 −15.75 −14.62 ±1.70
Ellagic acid −3.54 −3.75 −3.62 ± 0.10 −18.79 −19.24 −19.05 ± 0.21
Quercetin −5.12 −6.79 −5.69 ± 0.65 −23.47 −26.29 −25.01 ± 1.15
Catechin −5.93 −6.95 −6.42 ± 0.44 −21.62 −25.47 −23.51 ± 1.41
Epicatechin −4.89 −7.15 −6.50 ± 0.57 −20.84 −25.09 −24.09 ± 1.49

Docking score exhibited the number of hydrogen bindings occurring between structures. Lower docking scores denote a higher hydrogen binding.