Skip to main content

Table 6 Molecular docking data for compounds 7b, 7h, 7i and celecoxib in COX-2 active site (PDB ID: 3LN1)

From: Synthesis and biological evaluation of 2-(4-methylsulfonyl phenyl) indole derivatives: multi-target compounds with dual antimicrobial and anti-inflammatory activities

Compound No.

COX-2

Affinity (kcal/mol)

Affinity kcal/mol

Distance (in Ao) from main residue

Functional group

Interaction

Celecoxib

− 14.12

− 2.7

3.07

Leu338

–NH2

H-donor

− 1.6

2.99

Ser339

–NH2

H-donor

− 0.8

3.54

Arg499

–SO2

H-acceptor

7b

− 17.198

− 1.5

3.18

Leu338

–SO2CH3

H-donor

− 0.7

2.70

Arg499

–SO2

H-acceptor

− 2.3

2.84

Arg106

–SO2

H-acceptor

7h

− 16.71

− 1.4

3.23

Leu338

–SO2CH3

H-donor

− 2.7

2.83

Arg499

–SO2

H-acceptor

− 0.6

4.71

Val509

–Ph-ring

H-pi

7i

− 16.42

− 0.9

3.36

Val335

–NH

H-donor

− 0.6

3.47

Ser339

–SO2CH3

H-donor

− 4.5

2.86

His75

–SO2

H-acceptor

− 1.5

2.94

Arg106

–SO2

H-acceptor

− 0.9

3.77

Val509

–Ph-ring

H-pi