Identification of the most potent acetylcholinesterase inhibitors from plants for possible treatment of Alzheimer’s disease: a computational approach

Egyptian Journal of Medical Human Genetics

Table 4 The results of the MM_GBSA and IFD studies of the 13 ligands selected from the SP and XP docking studies along with the positive controls

No	Name	MM_GBSA ∆G_bind score (Kcal/mol)	XP G_score (Kcal/mol)	IFD score (Kcal/mol)
01	Coptisine	− 59.41	− 16.24	− 1160.39
02	Bellidifolin	− 55.23	− 10.58	− 1155.67
03	Apigenin	− 49.07	− 11.78	− 1154.41
04	Narigenin	− 42.02	− 12.24	− 1156.52
05	Harmine	− 41.20	− 10.24	− 1153.45
06	Imperatorin	− 38.81	− 8.70	− 1152.22
07	Myricetin	− 36.53	− 11.72	− 1149.29
08	Isoharmnetin	− 35.29	− 9.69	− 1153.95
09	Scoulerine	− 33.43	− 9.22	− 1140.92
10	Harmaline	− 32.24	− 6.78	− 1159.54
11	Isoimperatorin	− 32.96	− 7.54	− 1155.66
12	Quercetin	− 30.54	− 8.01	− 1151.03
13	Liriodenine	− 29.19	− 7.80	− 1152.97
Positive control 1	Donepezil	− 47.06	− 8.21	− 1148.97
Positive Control 2	Galantamine	− 40.92	− 7.40	− 1148.23