Table 5 Binding affinities (KJ/mol) of the ligands against acetylcholinesterase and butyrylcholinesterase receptors calculated with Glide G score, Dock score, and MM/GBSA
Acetylcholinesterase (AChE) | Butyrylcholinesterase (BChE) | ||||||||
|---|---|---|---|---|---|---|---|---|---|
S/N | Compound | Glide score | DOCK SCORE | MM-GBSA | H-Bond | Glide score | DOCK SCORE | MM-GBSA | H-Bond |
1 | Donepezil | −16.6 | −16.6 | − 81.35 | 3 | −8.9 | −8.9 | −50.25 | 0 |
2 | B-carotene | * | * | * | 1 | −5.3 | −5.3 | −30.24 | 1 |
3 | Neoxanthin | −10.2 | −10.2 | − 103.11 | 3 | −9.1 | −9.1 | −95.11 | 3 |
4 | Violaxanthin | −9.1 | − 9.1 | −103.43 | 1 | * | * | * | * |
5 | Lutein | * | * | * | * | −5.2 | −5.2 | − 83.23 | 1 |