Table 1 Result of molecular docking between curcumin I (PubChem CID: 969516), curcumin II (PubChem CID: 5469424), curcumin III (PubChem CID: 5315472), and CK-1 (PDB Id: 2IZS) and GSK3B (PDB Id: 3F88)
Compound name | Receptor | Binding energy (Kcal/mol) | Interacting amino acids | Bond distance (Å) | Interaction category | Type of interaction |
|---|---|---|---|---|---|---|
Curcumin I | CK1 | − 10.31 | Leu57 | 5.26 | Hydrophobic | Pi-alkyl |
Lys72 | 2.3 | Hydrogen bond | Non-conventional | |||
Ala70 | 4.01 | Hydrophobic | Pi-alkyl | |||
Ile184 | 4.87 | Hydrophobic | Pi-alkyl | |||
Leu116 | 5.36 | Hydrophobic | Pi-alkyl | |||
Asp185 | 3.66 | Electrostatic | Pi-Anion | |||
Glu117 | 1.62 | Hydrogen bond | Conventional | |||
Leu119 | 1.99 | Hydrogen bond | Conventional | |||
Gly120 | 3.01 | Hydrogen bond | Non-conventional | |||
Leu169 | 5.36 | Hydrophobic | Pi-alkyl | |||
Leu119 | 2.44 | Hydrogen bond | Conventional | |||
GSK3B | − 7.533 | Lys85 | 2.22 | Hydrogen bond | Conventional | |
Lys85 | 2.84 | Hydrogen bond | Conventional | |||
Val70 | 5.11 | Hydrophobic | Pi-alkyl | |||
Leu132 | 4.95 | Hydrophobic | Pi-alkyl | |||
Val135 | 2.54 | Hydrogen bond | Conventional | |||
Pro136 | 2.93 | Hydrogen bond | Non-conventional | |||
Val110 | 5.38 | Hydrophobic | Pi-alkyl | |||
Cys199 | 3.73 | Others | Pi-sulfur | |||
Asp200 | 2.56 | Hydrogen bond | Non-conventional | |||
Curcumin II | CK1 | − 7.826 | Glu117 | 1.84 | Hydrogen bond | Conventional |
Leu119 | 1.99 | Hydrogen bond | Conventional | |||
Leu169 | 5.25 | Hydrophobic | Pi-alkyl | |||
Ala70 | 4.13 | Hydrophobic | Pi-alkyl | |||
Asp125 | 2.09 | Hydrogen bond | Conventional | |||
Ile184 | 4.84 | Hydrophobic | Pi-alkyl | |||
Lys72 | 2.54 | Hydrogen bond | Non-conventional | |||
Leu119 | 2.79 | Hydrogen bond | Conventional | |||
Leu57 | 5.08 | Hydrophobic | Pi-alkyl | |||
GSK3B | − 7.588 | Ile62 | 4.91 | Hydrophobic | Pi-alkyl | |
Val70 | 4.59 | Hydrophobic | Pi-alkyl | |||
Lys85 | 1.87 | Hydrogen bond | Conventional | |||
Arg141 | 4.05 | Electrostatic | Pi-cation | |||
Val135 | 2.05 | Hydrogen bond | Conventional | |||
Tyr134 | 2.39 | Hydrogen bond | Non-conventional | |||
Lys85 | 2.97 | Hydrogen bond | Conventional | |||
Cys199 | 3.73 | Others | Pi-sulfur | |||
Asp200 | 2.71 | Hydrogen bond | Non-conventional | |||
Curcumin III | CK1 | − 6.356 | Pro333 | 4.37 | Hydrophobic | Pi-alkyl |
Thr332 | 2.71 | Hydrogen bond | Conventional | |||
Leu118 | 2.71 | Hydrogen bond | Non-conventional | |||
Leu119 | 2 | Hydrogen bond | Conventional | |||
GSK3B | Ile62 | 4.48 | Hydrophobic | Pi-alkyl | ||
− 6.618 | Val70 | 4.75 | Hydrophobic | Pi-alkyl | ||
Lys60 | 1.93 | Hydrogen bond | Conventional | |||
Lys85 | 5.11 | Hydrophobic | Pi-alkyl | |||
Cys199 | 4.12 | Hydrophobic | Pi-alkyl |