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Table 2 The table represents the Van der Waals, electrostatic, polar solvation, SASA, and binding energy in kJ.mol-1 for control compound and predicted hits

From: High-throughput screening of natural compounds and inhibition of a major therapeutic target HsGSK-3β for Alzheimer’s disease using computational approaches

S. No.

Compound

Van der Waals energy

Electrostatic energy

Polar solvation energy

SASA energy

Binding energy

1.

ANP

-234.83 ± 16.12

-11.20 ± 7.04

115.37 ± 18.46

-19.82 ± 1.11

-150.49 ± 22.57

2.

ZINC15968620

-233.65 ± 15.30

-16.37 ± 7.83

112.65 ± 22.21

-22.50 ± 1.46

-159.86 ± 20.28

3.

ZINC15968622

-238.74 ± 16.94

-14.22 ± 7.28

114.71 ± 20.41

-23.18 ± 1.53

-161.42 ± 15.76

4.

ZINC70704976

-267.56 ± 14.38

-30.88 ± 10.22

179.11 ± 26.14

-24.22 ± 1.15

-143.55 ± 20.84

5.

ZINC70707119

-247.80 ± 12.58

-19.63 ± 6.95

129.82 ± 24.71

-21.94 ± 1.04

-159.54 ± 23.47