Table 5 The BFE analysis of the ATP2B2-Gaultherin/MSTG-A/MSTG-B complex (kcal/mol).

From: Exploration on the potential efficacy and mechanism of methyl salicylate glycosides in the treatment of schizophrenia based on bioinformatics, molecular docking and dynamics simulation

Energy contributions

ATP2B2-Gaultherin

ATP2B2-MSTG-A

ATP2B2-MSTG-B

ΔVDWAALS

−49.07

−43.74

−55.92

ΔEelec

−36.19

−12.6

−38

ΔEsurf

−7.06

−6.05

−7.42

ΔGgas

−85.26

−56.34

−93.93

ΔGsolvation

45.52

29.73

52.32

ΔGBind

−39.74

−26.61

−41.61

  1. ΔVDWAALS, ΔEelec, ΔEsurf, ΔGgas and ΔGsolvation represent the energy component of van der Waals force, electrostatic force, surface, gas phase and solvation, respectively. The gas phase energy (ΔGgas) is usually derived from the Molecular mechanical (MM) energy in the force field, which includes the contribution of van der Waals and Coulomb forces. Negative ΔGgas values indicated favorable dissolution in all polymer environments, with MSTG-B exhibiting the most favorable dissolution. The free energy of solvation (ΔGsolvation) is calculated using the implicit solvent model. ΔGBind is the sum of the gas phase energy (ΔGgas) and the free energy of solvation (ΔGsolvation), which is an important indicator of the affinity of the interaction.
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