Table 3 The molecular Docking score of the 2-(phenylthio)-ethyl benzoate derivatives inside α-amylase crystal structure (PDB code: 4w93) within 6 Å around the binding pocket.

From: Antidiabetic, antioxidant, and anti-obesity effects of phenylthio-ethyl benzoate derivatives, and molecular docking study regarding α-amylase enzyme

Compounds

2a

2b

2c

2d

α-Amylase enzyme IC50 (µg/ml)

3.57 ± 1.08

12.44 ± 0.82

19.55 ± 0.96

13.41 ± 0.76

Score (rDOCK)

− 11.55

− 9.95

− 8.89

− 10.41

Score.inter

− 12.08

− 11.35

− 11.29

− 11.54

Score.intra

1.15

1.83

1.67

1.98

Score.rest

0

0

0

0

Score.site

− 0.62

− 0.43

− 0.24

− 0.85

  1. The rDock master scoring function (Score) is a sum of intermolecular (Score.inter), ligand intramolecular (Score.intra), site intramolecular (Score.site), and external restraint terms (Score.restraint). [rDOCK manual: see http://rdock.sourceforge.net/documentation/].
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