From: Computer-assisted evaluation of plant-derived β-secretase inhibitors in Alzheimer’s disease
Sl. no. | Compound name | SP docking score | XP docking score | MW | IC50 (μM) | MM-GBSA (Kcal/mol) |
---|---|---|---|---|---|---|
01. | Amentoflavone | − 8.56 | − 8.01 | 538.46 | 1.54 | − 67.23 |
02. | Bilobetin | − 7.89 | − 7.23 | 552.49 | 2.02 | − 63.02 |
03. | Ellagic acid | − 6.91 | − 7.28 | 338.36 | 3.90 | − 62.86 |
04. | Boeravinone D | − 7.19 | − 6.93 | 342.30 | 4.24 | − 60.28 |
05. | 2,3-Dihydroamentoflavone | − 6.28 | − 7.03 | 540.48 | 0.75 | − 60.07 |
06. | Quercetin | − 6.84 | − 6.27 | 270.28 | 5.40 | − 57.63 |
07. | 2-Hydroxy-6-(12-phenyldodecyl) benzoic acid | − 7.87 | − 6.51 | 580.54 | 7.93 | − 56.64 |
08. | Catechin gallate | − 5.49 | − 6.91 | 442.38 | 6.00 | − 56.18 |
09. | Heveaflavone | − 5.83 | − 5.65 | 566.50 | 10.00 | − 55.48 |
10. | Aloenin A | − 5.03 | − 4.84 | 410.38 | 12.80 | − 53.23 |