Table 3 Binding free energy components for the 1NME with butin complex calculated by MM-GBSA.

From: In vivo and computational investigation of butin against alloxan-induced diabetes via biochemical, histopathological, and molecular interactions

Energies (kcal/mol)

1NME_butin

1NME_butin2

1NME_butin3

Average

ΔGbind

 − 36.5

 − 1.13

 − 8.53

 − 15.3867 ± 8.65

ΔGbindCoulomb

 − 12.08

 − 0.96

 − 1.83

 − 4.95667 ± 2.18

ΔGbindCovalent

0.33

0.04

0.11

0.16 ± 0.15

ΔGbindHbond

 − 0.86

 − 0.05

 − 0.17

 − 0.36 ± 0.43

ΔGbind Lipo

 − 12.85

 − 0.33

 − 2.66

 − 5.28 ± 0.66

ΔGbindSolvGB

11.21

1.35

4.14

5.566667 ± 0.69

ΔGbindvdW

 − 19.27

 − 1.18

 − 7.94

 − 9.46333 ± 3.14

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