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Table 2 Result of SP and XP docking and free binding energy calculation of selected ligands

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