Table 2.
Molecular docking data of the tested compounds in the AChE active site
| Compound | S (Kcal mol− 1) | Amino acids | Interacting groups | Type of interaction | Length |
|---|---|---|---|---|---|
| Oleamide (A1) | -7.2476 |
Trp86 Gly120 |
C = O NH2 |
H-bond acceptor H-bond donor |
3.21 2.86 |
| Stigmasterol (A2) | -6.4568 |
Tyr337 Tyr341 Trp286 Trp286 Glu202 |
CH3 CH3 CH3 CH OH |
H-Pi interaction H-Pi interaction H-Pi interaction H-Pi interaction H-bond donor |
3.87 3.51 3.9 3.44 2.84 |
| Deca-2E,4E-dienoic acid 2-phenylethylamide (A3) | -7.2342 |
Tyr337 Tyr337 Tyr341 Tyr341 Trp286 |
NH NH =CH =CH CH2 |
H2O-mediated H-bond H-Pi interaction H-Pi interaction H-Pi interaction H-Pi interaction |
2.93 4.28 4.54 3.72 4.76 |
| Pellitorine (A4) | -6.6189 |
Tyr337 Phe295 Phe338 Trp86 Trp86 |
CH2 C = O C = O CH2 CH2 |
H-Pi interaction H-bond acceptor H-bond acceptor H-Pi interaction H-Pi interaction |
4.03 3.22 3.82 3.86 4.29 |
| Donepezil | -9.1833 |
Asp74 Tyr337 Tyr341 Phe295 Trp286 Trp86 |
NH+ NH+ CH2 C = O Phenyl Phenyl |
H2O-mediated H-bond H2O-mediated H-bond H-Pi interaction H-bond acceptor Pi-Pi interaction Pi-Pi interaction |
2.88 2.88 3.64 3.28 3.80 3.94 |