Table 7 MMPBSA calculations for complexes formed by the reference and hit compounds with AChE.

From: Identification of AChE targeted therapeutic compounds for Alzheimer’s disease: an in-silico study with DFT integration

Protein–ligand complex

van der Waal energy (KJ/mol)

Electrostatic energy (KJ/mol)

Polar solvation energy (KJ/mol)

SASA energy (KJ/mol)

Binding energy (KJ/mol)

Reference (HOR)

− 164.506 ± 13.488

− 32.317 ± 11.615

113.769 ± 12.012

− 22.078 ± 1.270

− 105.132 ± 10.920

Biflavanone

− 219.551 ± 16.741

− 15.336 ± 12.940

133.992 ± 16.367

− 29.500 ± 1.773

− 130.394 ± 17.380

Calomelanol J

− 175.811 ± 10.193

− 15.997 ± 6.656

102.399 ± 10.951

− 18.499 ± 0.950

− 107.908 ± 11.107

Back to article page