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Table 1 Details interactions of synthesized compounds against COX1

From: Environmentally friendly catalyst- and solvent-free synthesis of 2-anilino nicotinic acids derivatives as potential lead COX inhibitors

Ligand

GlideScore (kcal/mol)

Moiety of ligand

Type of interaction

Residue

1

− 7.500

COOH

H-bound

Arg120

COOH

H-bound

Arg120

COOH

H-bound

Tyr355

Phenyl

Pistacking

Tyr355

2

− 7.811

COOH

H-bound

Arg120

COOH

H-bound

Arg120

COOH

H-bound

Tyr355

Pyridine

H-bound

Ser353

3

− 7.542

COOH

H-bound

Arg120

4

− 7.009

COOH

H-bound

Arg120

COOH

H-bound

Tyr355

Phenyl

p stacking

Tyr355

5

− 8.096

COOH

H-bound

Arg120

COOH

H-bound

Tyr355

6

− 7.525

COOH

H-bound

Arg120

COOH

H-bound

Tyr355

7

− 5.755

COOH

H-bound

Arg120

COOH

H-bound

Arg120

Phenyl

stacking

Tyr355

8

− 8.152

COOH

H-bound

Ser530

9

− 7.912

COOH

H-bound

Arg120

COOH

H-bound

Tyr355

2-Cl

Halogen bond

His90

10

− 8.892

COOH

H-bound

Arg120

COOH

H-bound

Tyr355

11

− 7.304

COOH

H-bound

Arg120

COOH

H-bound

Tyr355

Phenyl

stacking

Tyr355

4-Cl

Halogen bond

Ile517

4-Cl

Halogen bond

Phe518

12

− 7.903

COOH

H-bound

Arg120

COOH

H-bound

Arg120

COOH

H-bound

Tyr355

Pyridine

H-bound

Ser353

Pyridine

-cation

Tyr

4-Cl

Halogen bond

His90

13

− 7.941

COOH

H-bound

Arg120

COOH

H-bound

Arg120

COOH

H-bound

Tyr355

4-Cl

Halogen bond

Phe518

14

− 7.903

COOH

H-bound

Tyr385

15

− 7.002

COOH

H-bound

Arg120

COOH

H-bound

Arg120

Phenyl

stacking

Tyr355

4-Br

Halogen bond

Phe518

16

− 7.162

COOH

H-bound

Arg120

COOH

H-bound

Arg120

COOH

H-bound

Tyr355

Phenyl

stacking

Tyr355

17

− 7.377

COOH

H-bound

Arg120

COOH

H-bound

Arg120

Phenyl

stacking

Tyr355

18

− 7.857

COOH

H-bound

Arg120

COOH

H-bound

Tyr355

19

− 7.051

COOH

H-bound

Arg120

COOH

H-bound

Arg120

COOH

H-bound

Tyr355

NO2

H-bound

Ile517

  

NO2

H-bound

Phe518

Phenyl

stacking

Tyr355

20

− 5.944

COOH

H-bound

Arg120

COOH

H-bound

Tyr385

21

− 8.617

COOH

H-bound

Ser530

Tyr385

Tyr355

COOH

H-bound

 

naphtyl

stacked

 

22

− 7.932

COOH

H-bound

Arg120

Ar120

COOH

H-bound

 

23

− 8.625

COOH

H-bound

Arg120

Tyr355

COOH

H-bound