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Table 4 Hydrogen bond of best docking complexes

From: Pharmacophore study, molecular docking and molecular dynamic simulation of virgin coconut oil derivatives as anti-inflammatory agent against COX-2

Complex

HD

HA

Occupancy %

Monolaurin

Ligand-Side

PHE529-Side

46.75

TYR385-Side

Ligand-Side

67.03

Ligand-Side

PHE529-Main

0.30

LEU531-Main

Ligand-Side

0.20

Monocaprylin

LEU531-Main

Ligand-Side

50.75

Ligand-Side

TYR385-Side

2.10

Ligand-Side

PHE529-Main

0.10

LEU534-Main

Ligand-Side

0.30

Ligand-Side

PHE529-Side

34.07

Aspirin

LEU531-Main

Ligand-Side

21.28

PHE529-Side

Ligand-Side

0.20

Ligand-Side

PHE529-Side

0.50

Paracetamol

TYR385-Side

Ligand-Side

54.85

Ligand-Side

GLY526-Main

1.10

Ligand-Side

MET522-Main

6.99

Ligand-Side

PHE529-Side

0.60

  1. Bold texts indicate the hydrogen bonds with highest occupancy formed by ligand with an active site residue