Table 3.
Binding sites and docking scores of salvianolic acid B and reference inhibitors in GSK-3β.
| Compounds | Binding Score (kcal/mol) a | No. of H-Bonds | H-bonds Interacting Residues b | Hydrophobic Interacting Residues b | Others |
|---|---|---|---|---|---|
| AMP-PNP a | −7.75 b | 11 | Lys85, Val135, Lys183, Gln185, Asp133, Gly63, Asn64 |
π–Alkyl: Val70, Ala83, Leu188, Cys199, Ala83, Val135 | Electrostatic bond: MG1002, MG1003, Lys85, Lys183 |
| Indirubin a | −7.67 | 3 | Val135, Cys199 |
π-Alkyl: Leu188, Ala83, Val110, Leu132, Cys199, Val70, Leu132, Leu188, Pi-Sigma: Ile62, Leu188 | |
| Andrographolide a | −8.17 | 8 | Gln89, Lys94, Arg96, Arg180, Lys292 |
Alkyl: Pro294, Arg96; π–Alkyl: Phe93, Phe293 | |
| VP0.7 a | −6.75 | 4 | Arg209, Leu207, Ser236, Thr235 |
Alkyl: Val240, Pro331; π–Alkyl: His173, Arg209, Leu207; amide–π stacked: Val208, Arg209 | |
| Salvianolic acid B | −6.18 | 4 | Thr138, Lys183, Gln185, Cys199, Asn186 |
π–Alkyl: Leu188, Val70 | π–Cation: Lys85; metal–acceptor: MG1002 |
| −11.31 | 7 | Arg96, Lys292, Glu97, Leu88, Gly202 |
π–Alkyl: Arg96, Val263, π–π T-shaped: Phe293, π–σ: Lys292 |
a Phospho-aminophosphonic acid-adenylate ester (AMP-PNP) and indirubin are used as positive controls as ATP-competitive inhibitors. Andrographolide and N′-dodecanoyl-1-ethyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbohydrazide (VP0.7) are used as positive controls and as substrate-competitive and allosteric inhibitor, respectively. b Root-mean-square deviation (RMSD) value: 0.98 Å.