The
5-lipoxygenase enzyme is a proinflammatory
enzyme and produces
leukotrienes. Evidence has shown that
inflammation contributes to
Alzheimer's disease. On the other hand,
boswellic acid derivatives have also been shown to be involved in
Alzheimer's disease. In this study, the interaction of four different derivatives of
boswellic acid with
5-lipoxygenase enzyme was investigated using molecular dynamics simulation. The simulation of the
enzyme was also carried out alone. Calculation of Cα-RMSD indicates that the enzyme stability is slightly affected by
boswellic acid derivatives. Calculating the radius of gyration of the
enzyme also shows that the overall shape of the
protein is not affected by
ligands. The RMSF values of the
enzyme residues were calculated in the presence of
boswellic acid derivatives and it was compared with that in the absence of
ligands. The results show that the flexibility of the
enzyme residues is influenced by
ligands. The residues, whose flexibility is reduced, are scattered throughout the
enzyme. However, their number is great in the N-terminal residue. The binding affinity between
boswellic acid derivatives and the
enzyme residues was calculated using the measure of conformation factor. The results show that the residues interacting with
ligands are in the area of the first domain of
enzyme. The results obtained from molecular dynamics simulation are well-consistent with the experimental evidence related to the inhibitory effect of the mentioned compounds with
5-lipoxygenase.