Table 4 Binding free energy components for the 1SVC 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)

1SVC_butin

1SVC_butin2

1SVC_butin3

Average

ΔGbind

 − 15.12

 − 25.57

0.00

 − 13.5633 ± 2.85

ΔGbindCoulomb

 − 10.03

 − 6.17

 − 0.02

 − 5.40667 ± 0.54

ΔGbindCovalent

0.91

1.16

0.00

0.69 ± 0.06

ΔGbindHbond

 − 0.70

 − 1.06

0.00

 − 0.58667 ± 0.05

ΔGbind Lipo

 − 3.63

 − 7.04

0.00

 − 3.55667 ± 2.3

ΔGbindSolvGB

12.26

9.29

0.03

7.193333 ± 6.3

ΔGbindvdW

 − 13.86

 − 19.61

 − 0.01

 − 11.16 ± 1.2

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