Docking energy, biological IC50, and interactions of compounds against α-glucosidase.
| Complex | Molegro score | IC50 (μM) | Residues | Interaction type |
|---|---|---|---|---|
| 5 | −90.0604 | Not active | Trp616 | Pi–donor hydrogen bond |
| Ser676 | Pi–donor hydrogen bond | |||
| Leu678 | Hydrogen bond | |||
| Trp618 | Pi–pi stack | |||
| Trp376 | Pi–pi stack | |||
| Trp376 | Pi–pi stack | |||
| Asp616 | Pii–anion | |||
| Leu677 | Unfavorable bump | |||
| Leu678 | Unfavorable bump | |||
| Leu650 | Unfavorable bump | |||
| Ser676 | Unfavorable bump | |||
| 13 | −156.14 | 0.15 | Trp376 | Pi–pi T-shaped |
| Phe525 | Pi–pi stacked | |||
| Phe525 | Pi–pi stacked | |||
| Trp481 | Pi–pi stacked | |||
| Leu650 | Pi-alkyl | |||
| Asp282 | Pi–anion | |||
| Leu650 | Pi–sigma | |||
| Leu678 | Pi–sigma | |||
| Leu678 | Pi–sigma | |||
| Asp404 | Hydrogen bond | |||
| Asp616 | Hydrogen bond | |||
| Asp649 | Hydrogen bond | |||
| 26 | −109.165 | NA | Trp481 | Pi–pi T-shaped |
| His674 | Pi–pi stack | |||
| Phe649 | Pi–pi stack | |||
| Trp376 | Pi–pi stack | |||
| Arg375 | Pi-alkyl | |||
| Leu650 | Pi-alkyl | |||
| Leu677 | Pi-alkyl | |||
| Asp616 | Hydrogen bond | |||
| Ser679 | Hydrogen bond | |||
| Leu678 | Pi–sigma | |||
| Asn675 | Unfavorable bump | |||
| Ser676 | Unfavorable bump | |||
| Leu677 | Unfavorable bump | |||
| Leu678 | Unfavorable bump | |||
| 34 | −74.292 | NA | Trp376 | Pi–pi T-shaped |
| Trp376 | Pi–pi stack | |||
| Trp376 | Pi–pi stack | |||
| Leu678 | Pi-alkyl | |||
| Asp616 | Pi–anion | |||
| Ser676 | Unfavorable bump | |||
| Leu677 | Unfavorable bump | |||
| Leu677 | Unfavorable bump | |||
| 42 | −110.0231 | 2.95 | Trp481 | Pi-alkyl |
| Trp516 | Pi-alkyl | |||
| Trp519 | Pi-alkyl | |||
| Trp613 | Pi-alkyl | |||
| Phe649 | Pi-alkyl | |||
| His674 | Pi-alkyl | |||
| Asp404 | Hydrogen bond | |||
| Trp481 | Hydrogen bond | |||
| Asp518 | Unfavorable bump | |||
| Asp616 | Unfavorable bump | |||
| 47 | −136.527 | 2.91 | Trp376 | Pi-alkyl |
| Trp376 | Pi-alkyl | |||
| Trp481 | Pi-alkyl | |||
| Phe649 | Pi-alkyl | |||
| Phe649 | Pi-alkyl | |||
| Phe650 | Pi-alkyl | |||
| Asp282 | van der Waals | |||
| Asp616 | van der Waals | |||
| Asp282 | Hydrogen bond | |||
| Met519 | Hydrogen bond | |||
| Ala284 | Unfavorable bump | |||
| Asp616 | Unfavorable bump | |||
| 85 | −133.7351 | 0.47 | Asp404 | van der Waals |
| Asp404 | van der Waals | |||
| Asp616 | van der Waals | |||
| Asp616 | van der Waals | |||
| His674 | van der Waals | |||
| Asp404 | Hydrogen bond | |||
| Asp518 | Hydrogen bond | |||
| Asp518 | Hydrogen bond | |||
| Asp518 | Hydrogen bond | |||
| Trp481 | Unfavorable bump | |||
| 115 | −129.3691 | 0.68 | Ser523 | Carbon hydrogen bond |
| Ser523 | Carbon hydrogen bond | |||
| Phe649 | Pi–pi stack | |||
| Asp282 | Pi–anion | |||
| Asp518 | Hydrogen bond | |||
| Asp616 | Hydrogen bond | |||
| Asp616 | Hydrogen bond | |||
| Trp481 | Unfavorable bump | |||
| Met519 | Unfavorable bump | |||
| Arg600 | Unfavorable bump | |||
| 132 | −126.219 | 1.26 | Phe525 | Pi–pi T-shaped |
| Asp282 | Pi–anion | |||
| Asp518 | Pi–anion | |||
| Met519 | Pi–sulfur | |||
| Asp282 | Carbon hydrogen bond | |||
| Phe525 | Carbon hydrogen bond | |||
| His674 | Carbon hydrogen bond | |||
| 133 | −139.723 | 1.26 | Phe525 | Pi–pi T-shaped |
| Asp282 | Pi–anion | |||
| Asp518 | Pi–anion | |||
| Met519 | Pi–sulfur | |||
| Phe525 | Pi–sigma | |||
| Asp404 | Hydrogen bond | |||
| Asp404 | Hydrogen bond | |||
| His674 | Hydrogen bond | |||
| 168 | −237.455 | Glu346 | Pi–anion | |
| Ser349 | H-bond | |||
| Ser349 | H-bond | |||
| His708 | H-bond | |||
| Leu712 | Alkyl | |||
| Glu730 | Pi–anion | |||
| Glu730 | Pi–anion | |||
| Phe731 | Pi–pi T shaped | |||
| Phe731 | Pi–pi T shaped | |||
| Lys733 | Pi-alkyl | |||
| Lys733 | Pi–sigma | |||
| Glu748 | Pi–anion | |||
| Glu748 | Pi–anion | |||
| His799 | Pi–pi T shaped | |||
| His799 | Pi-alkyl | |||
| Glu801 | Pi–anion | |||
| Arg819 | Pi–cation | |||
| Lys849 | Alkyl | |||
| Lys849 | Pi-alkyl | |||
| Arg854 | H-bound | |||
| Arg854 | Pi-alkyl | |||
| Arg854 | Pi–cation | |||
| Glu856 | Pi–anion |