Table 2 The docking score and interactions of all target compounds
Compound | Docking score with human AChE active site (PDB: 7E3H) (kcal/mol) | Interactions with human AChE active site |
|---|---|---|
1a | -7.655 | HB (Asn87) HB (Tyr124) |
1b | -7.895 | HB (Asp74) HB (Trp86, via water bridge) Arene-H (Tyr341) |
1c | -7.805 | HB (Asn87) HB (Tyr124) |
2a | -8.808 | HB (Ser203, via water bridge) Arene-arene (Trp286) Arene-arene (Tyr124) |
2b | -8.853 | HB (Ser203, via water bridge) Arene-H (Tyr341) Arene-arene (Phe338) Arene-arene (Trp86) |
2c | -8.391 | Arene-arene (Trp86) |
3a | -8.674 | HB (Tyr124) Arene-arene (Trp286) Arene-H (Trp86) |
3b | -8.723 | Arene-H (Tyr341) Arene-H (Tyr337) Arene-arene (Trp86) Arene-H (Ser203, via water bridge) |
3c | -8.691 | HB (Phe295) Arene-H (Trp286) Arene-H (Ser203, via water bridge) |
4a | -9.314 | HB (Trp86, via water bridge) Arene-arene (Trp86) Arene-arene (Tyr341) |
4b | 9.122 | HB (Trp86, via water bridge) HB (Thr83, via water bridge) Arene-arene (Trp86) Arene-arene (Tyr341) Arene-H (Tyr337) |
4c | -9.067 | Arene-arene (Tyr341) Arene-arene (Trp86) Arene-arene (Trp286) |
5a | -8.650 | Arene-H (Tyr341) Arene-H (Gly121) Arene-arene (Trp86) |
5b | -8.675 | Arene-H (Tyr341) Arene-H (Gly121) Arene-arene (Trp86) Arene-H (Ser203, via water bridge) |
5c | -8.598 | HB (Asp74) Arene-arene (Trp86) Arene-H (Ser203, via water bridge) |
Donepezil HCl | -9.592 | HB (Phe295) Arene-H (Tyr341) Arene-arene (Trp86) Arene-arene (Trp286) |