Table 3.
Binding site residues and docking scores of compounds and known inhibitors of α-glucosidase (PDB: 3A4A), obtained using AutoDock 4.2.
| Compounds | Binding Energy 1 | Number of H-Bonds | H-Bond Interacting Residues | Hydrophobic Interacting Residues | Electrostatic Interacting Residues |
|---|---|---|---|---|---|
| Kuwanon C (1) | −6.66 | 4 | Gln279, Arg315, Arg442, Asp307 | Tyr158 (Pi-Pi T-shaped, Pi-Alkyl), Lys156 (Alkyl), Phe303 (Pi-Alkyl), Arg315 (Pi-Alkyl) | |
| −8.47 | 5 | Glu296, Ser298, Leu297, Glu271, Arg270 | Ala292 (Alkyl), Lys13 (Alkyl), Ile263 (Alkyl), Ile272 (Alkyl), Ile262 (Alkyl), Arg263 (Alkyl) | Glu271 (Pi-Anion) | |
| Moracin M (2) | −7.73 | 5 | Arg442, Asp69, Gln182, Asp215, Glu411 | Tyr72 (Pi-Pi T-shaped), Tyr158 (Pi-Pi T-shaped) | Arg442 (Pi-Cation) |
| −7.48 | 4 | Lys16, His295, Asn259, Thr274 | Trp15 (Pi-Sigma, Pi-Pi T-shaped), Ala292 (Pi-Sigma) | ||
| Dihydromorin (3) | −6.52 | 6 | Gln279, Arg315, Arg442, Asp69, Glu277, Asp352 | Tyr72 (Pi-Pi T-shaped) | Arg442 (Pi-Cation), Asp352 (Pi-Anion), Glu411 (Pi-Anion) |
| −6.93 | 4 | Glu296, Asn259, Glu271, Ser291 | Ala292 (Pi-Sigma), Arg263 (Pi-Alkyl) | ||
| Oxyresveratrol (5) | −7.72 | 4 | Asp352, Asp215, Gln353, Glu411 | Tyr72 (Pi-Pi T-shaped), Phe178 (Pi-Pi T-shaped), Val216 (Pi-Alkyl), Arg442 (Pi-Alkyl) | Arg442 (Pi-Cation), Asp69 (Pi-Anion), Glu277 (Pi-Anion), Asp352 (Pi-Anion) |
| −6.98 | 6 | Thr274, Thr290, Cys342, Ile272, Asn259, Glu296 | Ala292 (Pi-Sigma), Trp15 (Pi-Pi T-shaped), Ser291 (Amide-Pi Stacked) | ||
| Norartocarpetin (6) | −6.64 | 1 | Gln353 | Val216 (PI-Alkyl) | Arg442 (Pi-Cation), Glu277 (Pi-Anion), Asp352 (Pi-Anion) |
| −7.39 | 4 | Lys13, Lys16, Thr274, Glu11 | Ala292 (Pi-Sigma), Lys13 (Pi-Alkyl) | Glu271 (Pi-Anion) | |
| Kuwanon G (7) | −5.99 | 6 | Asn350, Gln353, Glu277, Asp352, Asp242, Glu411 | Phe303 (Pi-Pi Stacked) | |
| −8.89 | 5 | Ser298, Asn259, Ile272, Asp341, Thr290, Ala292, Arg270 | Ala292 (Pi-sigma, Pi-Alkyl, Alkyl), Trp15 (Pi-Pi T-shaped), His295 (Pi-Alkyl), Ile262 (Pi-Alkyl), Ile272 (Pi-Alkyl), Arg263 (Pi-Alkyl) | Lys13 (Pi-Cation), Glu271 (Pi-Anion) | |
| Acarbose 2 | −8.6 | 6 | His112, Ser241, Arg442, Asp352, Asp242, Asp69 | Tyr158 (Pi-Sigma), Phe303 (Pi-Alkyl) | |
| BIP 3 | −6.03 | 6 | Lys16 | Ala292 (Pi-Sigma, Alkyl), Trp15 (Pi-Pi T-shaped, Pi-Alkyl), Lys13 (Alkyl) |
1 Estimated binding energy of the ligand–receptor complex (kcal/mol). 2 Known catalytic inhibitor. 3 (Z)-butylidenephthalide, known allosteric inhibitor.