Table 1 Energy components (kcal/mol) calculated with solvated interaction energy (SIE) method (mean ± SD).

From: Computational model for lipid binding regions in phospholipase (Ves a 1) from Vespa venom

Ligands

\(\Delta\)E\(_{vdW}\)

\(\Delta\)E\(_{Ele}\)

\(\Delta\)G\(_{RF}\)

\(\gamma \Delta SA\)

\(\Delta G_{Bind}^{SIE}\)

DMPC

 Run#1

− 56.20 ± 3.76

− 14.40 ± 2.78

19.37 ± 2.36

− 11.77 ± 0.50

− 9.49 ± 0.43

 Run#2

− 41.97 ± 6.09

− 3.80 ± 3.67

9.24 ± 2.86

− 9.80 ± 1.44

− 7.74 ± 0.64

 Run#3

− 53.36 ± 3.98

− − 19.14 ± 4.78

22.13 ± 3.91

− 11.21 ± 0.70

− 9.34 ± 0.51

Voxilaprevir

 Run#1

− 58.80 ± 3.60

− 84.00 ± 6.63

84.88 ± 4.98

− 11.45 ± 0.32

− 10.16 ± 0.43

 Run#2

− 57.96 ± 4.59

− 72.34 ± 11.32

75.11 ± 8.70

− 10.91 ± 0.63

− 9.81 ± 0.74

 Run#3

− 60.10 ± 3.03

− 83.61 ± 9.49

84.43 ± 8.21

− 11.52 ± 0.40

− 10.31 ± 0.40

Ubrogepant

 Run#1

− 38.75 ± 3.14

− 6.03 ± 2.62

8.99 ± 1.66

− 7.06 ± 0.36

− 7.48 ± 0.35

 Run#2

− 43.35 ± 2.75

− 8.04 ± 1.59

15.78 ± 1.31

− 8.55 ± 0.31

− 7.52 ± 0.32

 Run#3

− 43.35 ± 2.90

− 5.05 ± 1.48

14.58 ± 1.43

− 8.47 ± 0.40

− 7.32 ± 0.35

Doxycycline

 Run#1

− 34.81 ± 4.02

− 13.00 ± 2.31

15.12 ± 1.46

− 6.25 ± 0.51

− 6.97 ± 0.46

 Run#2

− 32.57 ± 3.57

− 5.24 ± 2.28

10.22 ± 1.81

− 5.30 ± 0.41

− 6.34 ± 0.41

 Run#3

− 37.39 ± 3.47

− 13.22 ± 3.59

17.78 ± 2.88

− 6.66 ± 0.62

− 7.03 ± 0.49

Dutasteride

 Run#1

− 31.32 ± 2.32

− 5.86 ± 3.71

11.09 ± 1.81

− 6.33 ± 0.32

− 6.29 ± 0.39

 Run#2

− 31.73 ± 4.96

0.04 ± 2.21

4.74 ± 2.42

− 6.45 ± 1.09

− 6.39 ± 0.62

 Run#3

− 40.28 ± 3.12

− 0.65 ± 1.18

8.26 ± 1.31

− 7.23 ± 0.32

− 7.07 ± 0.35

Atovaquone

 Run#1

− 28.70 ± 3.43

− 56.61 ± 3.56

61.96 ± 3.46

− 5.24 ± 0.51

− 5.89 ± 0.40

 Run#2

− 31.84 ± 2.70

− 50.71 ± 2.54

52.94 ± 2.71

− 5.70 ± 0.36

− 6.59 ± 0.32

 Run#3

− 25.14 ± 5.03

− 59.24 ± 7.45

60.73 ± 6.84

− 4.88 ± 0.81

− 5.88 ± 0.58

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