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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