Table 2 Modelling and docking results obtained for the studied compounds.

From: Searching glycolate oxidase inhibitors based on QSAR, molecular docking, and molecular dynamic simulation approaches

Ligand

pIC50 exp

2RDopt docking score (kcal/mol)

#HBFMN

Interaction with GO

HB

π

73

6.38

− 12.2

2

Tyr26, Tyr132, Arg167, His260, Arg263

Trp110

81

5.66

− 11.9

2

Tyr26, Tyr132, Arg167, His260, Arg263

Trp110

82

7.23

− 9.1

2

Tyr26, Tyr132, Arg167, His260, Arg263

–

111

7.20

− 10.6

1

Tyr132, Arg167

Trp110

116

7.22

− 6.3

2

Tyr26, Tyr132, Met183, Arg263

Trp110

138

4.86

− 11.6

3

Tyr132, Arg167, Arg263

Trp110

Gl

–

− 4.3

2

Tyr26, Arg263

–

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