Skip to main content

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

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

No Name MM_GBSA ∆Gbind score (Kcal/mol) XP Gscore (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