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Table 3 Binding free energy components for the docking complexes of TLR4/MD-2 protein with donepezil and vitexin calculated by MM-GBSA analysis

From: Insights from molecular docking and molecular dynamics on the potential of vitexin as an antagonist candidate against lipopolysaccharide (LPS) for microglial activation in neuroinflammation

Compound

MM-GBSA (kcal/mol)

ΔGbind

ΔGbindLipo

ΔGbindvdW

ΔGbindCoulomb

ΔGbindSolvGB

ΔGbindCovalent

Donepezil

−54.201 ± 6.3

−24.94 ± 1.2

−28.61 ± 2.7

− 19.49 ± 5.4

19.44 ± 2.8

0.96 ± 0.6

Vitexin

− 73.109 ± 8.4

− 33.56 ± 2.0

− 45.32 ± 6.7

− 45.038 ± 8.9

49.30 ± 7.42

2.57 ± 1.2

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BMC Biotechnology

ISSN: 1472-6750

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