Table 3 Binding free energy calculation by MM/PBSA analysis.

From: Unveiling Berberine analogues as potential inhibitors of Escherichia coli FtsZ through machine learning molecular docking and molecular dynamics approach

Compounds

VDWAALS (kcal/mol)

EEL (kcal/mol)

EGB (kcal/mol)

ESURF (kcal/mol)

GGAS (kcal/mol)

GSOLV (kcal/ mol)

TOTAL (kcal/mol)

ZINC524729297

− 34.63 ± 4.13

− 39.87 ± 7.41

47.21 ± 6.55

− 5.18 ± 0.42

− 74.51 ± 8.7

42.03 ± 6.26

− 32.48 ± 3.84

ZINC000604405393

− 37.69 ± 4.34

− 33.58 ± 9.25

45.26 ± 6.63

− 5.57 ± 0.5

− 71.27 ± 10.17

39.69 ± 6.4

− 31.58 ± 5.26

ZINC000072312902

− 34.11 ± 3.62

− 27.97 ± 11.95

38.48 ± 7.84

− 4.78 ± 0.33

− 62.07 ± 11.2

33.7 ± 7.75

− 28.38 ± 5.02

ZINC000085341281

− 33.29 ± 3.61

− 28.61 ± 16.18

41.03 ± 9.36

− 4.84 ± 0.44

− 61.9 ± 16.27

36.19 ± 9.19

− 25.71 ± 8.02

DB08387

− 37.49 ± 5.22

− 16.02 ± 11.2

39.25 ± 9.28

− 4.77 ± 0.61

− 53.51 ± 12.63

34.48 ± 9.01

− 19.02 ± 5.04

Berberine

− 33.25 ± 3.76

− 27.4 ± 14.36

37.29 ± 7.46

− 4.77 ± 0.46

− 60.65 ± 14.25

32.52 ± 7.26

− 28.14 ± 8.72

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