Table 2.
Hydrophobic interaction of potent binding constituents and amino acid residues of target proteins (BCL-2).
| Ligand | Eucalyptol | Camphor | Linalool | Nerol |
|---|---|---|---|---|
| PubChem ID | CID:2758 | CID:2537 | CID:6549 | CID:643820 |
| Binding energy | −3.76 | −4.29 | −3.37 | −5.5 |
| Ligand efficiency | −0.34 | −0.39 | −0.31 | −0.32 |
| Intermol energy | −3.76 | −4.29 | −4.58 | −6.1 |
| Ligand atoms (ring) |
Alkyl hydrophobic bond:C9 Pi-alkyl hydrophobic bond:C7 |
Hydrogen bonds:C2-O Pi-alkyl hydrophobic bond:C8 |
Alkyl hydrophobic bond:C8, C8 , C1 ,C1 ,C3’-O ,C3’-O Pi-alkyl hydrophobic bond:C5, C3’-O Carbon–hydrogen bond interaction: C3-OH |
C-1 C-1-OH C-1 C-1-OH C-1 |
| Docked amino acid residue (bond length) |
Chain A: MET`163 (4.75 Å) Chain B: HIS`117 (5.21Å) |
Chain A: ARG`161/ HE (2.86 Å) Chain B: HIS`117 (4.07Å) |
Chain A: LEU`136 (4.62Å) Chain A: LYS`137 (4.16Å) Chain A: LEU`136 (4.48Å) Chain A: LYS`137 (4.23Å) Chain A: LYS`137/CE Chain B: VAL`266 (3.50 Å) Chain B: TYR`266 (3.50 Å) Chain B: TYR`195 (3.65Å) Chain B: TYR`195 (4.93Å) (3.18Å) |
Chain A : MET Chain B : ARG Chain B : HIS |
ARG, arginine; HIS, histidine; LEU, leucine; LYS, lysine; MET, methionine; TYR, tyrosine; VAL, valine.