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. 2021 Dec 26;11(1):66. doi: 10.3390/plants11010066

Table 3.

Hydrophobic interaction of potent binding constituents and amino acid residues of target proteins (CASPASE-3).

Ligand Camphor Eucalyptol
PubChem ID CID_2537 CID_2758
Binding energy −4.29 −3.81
Ligand efficiency −0.39 −0.35
Intermol energy −4.29 −3.81
Ligand atoms (ring) Hydrogen bonds:C2-O
Alkyl hydrophobic bond:C9, C9, O, C8
Pi-alkyl hydrophobic bond: O		 Alkyl hydrophobic bond:C7, O, C9, C10, C10, O
Pi-alkyl hydrophobic bond:O
Docked amino acid residue (bond length) Chain A: LEU`136/CG (4.56Å)
Chain A: LYS`137/CG (3.88Å)
Chain A: LYS`137 (4.38Å)
Chain A: LYS`137 (3.95Å)
Chain B: TYR`197/ HH (2.04 Å)
Chain B: TYR`195 (5.01Å)		 Chain A: LYS`137 (4.27Å)
Chain A: LYS`137 (4.35Å)
Chain A: LEU`136 (4.64Å)
Chain A: LEU`136 (4.48Å)
Chain B: LYS`137 (3.94 Å)
Chain B: LYS`137 (4.95 Å)
Chain B: TYR`195 (5.01Å)

LEU, leucine; LYS, lysine; TYR, tyrosine.