Table 1 Docking properties of the complexes formed.

From: In silico evaluation of the anti Helicobacter pylori activity of selected bioactive compounds from Aloe vera

Ligand

Receptor

Interaction

Distance

E (kcal/mol)

Binding affinties (kcal/mol)

1ji4/control

−4.3

O4 17

OE1 GLU 46

H-donor

2.56

−0.1

 

O2 10

OH TYR 99

H-acceptor

2.90

−1.9

 

O2 10

OG SER 135

H-acceptor

2.89

−1.4

 

1ji4/10,207 (Aloe emodin)

−6.4

O5 25

OE1 GLN 128

H-donor

2.75

−1.3

 

O2 1

CA ILE 43

H-acceptor

3.38

−0.8

 

1ji4/10,208 (Chrysophanic acid)

−6.4

O3 2

OG SER 135

H-acceptor

2.75

−2.0

 

1ji4/160,190 (Aloesin)

−7.4

O8 2

SD MET 138

H-donor

3.75

−0.4

 

O6 32

OE1 GLN 128

H-donor

2.59

−2.3

 

O3 36

O ILE 43

H-donor

2.71

−2.6

 

O8 2

NZ LYS 134

H-acceptor

2.77

−6.9

 

O9 46

OG SER 135

H-acceptor

2.66

−1.9

 

1ji4/5,281,416 (Esculetin)

−6.3

O2 16

OE1 GLN 128

H-donor

2.65

−1.4

 

O3 18

SD MET 50

H-donor

3.66

−2.3

 

O4 2

OH TYR 99

H-acceptor

3.07

−0.8

 

O4 2

OG SER 135

H-acceptor

2.73

−1.4

 
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