In Silico Investigation of Novel Compounds as Inhibitors of Acetylcholinesterase Enzyme for the Treatment of Alzheimer’s Diseases
Table 1
CHEMBL-1240685, a peptide obtained from the ChEMBL database, showed a superior binding property during the molecular docking of experiments because it has a high binding affinity of -12.1467, and this was followed by Zoladex with the binding affinity of -11.2118.
Compound
Number of interactions
Types of interactions
value (binding affinity)
Hydrogen bond interaction
Hydrophobic interaction
Donepezil
2
6-ring PHE 331 (H-pi) 6-ring TRP 279 (pi-pi)
-7.165
Galantamine
3
GLU-199 (H-donor) GLY 118 (H-acceptor)
6-ring PHE 331 (H-pi)
-6.3997
Zoladex
4
TYR-70 (H-donor) ASP72 (H-donor)
TRP 279 (pi-pi) LEU 282 (pi-H)
-11.2118
CHEMBL-1240685
8
SER 286 (H-donor) GLY-117 ASP 285 (H-donor) ASN-85 (H-donor) SER 286 (H-acceptor); ASP72 ()
Two TRP-279 (H-pi), PHE-330 (H-pi), TYR 334 (H-pi)
