In silico and in vivo anti-inflammatory effect of eugenol and acetyleugenol

Abstract

The aim of this study is to assess the anti-inflammatory effects of volatile compounds derived from clove bud in vivo and in silico. Clove bud essential oil was obtained through hydrodistillation and subsequently analyzed using GC-MS. The analysis identified ten compounds, which were then subjected to molecular docking with Cyclooxygenase II (PDB ID: 3LN1). From these docking studies, two active compounds were selected for further investigation using a mouse ear edema model induced by DNFB. The results revealed that eugenol was the predominant compound in the essential oil constituting 68.51%. The docking simulations demonstrated effective binding affinities for eugenol and acetyleugenol, with energies of -7.3 and -8.1 Kcal/mol, respectively, which were comparable to aspirin (-7.5 Kcal/mol). Additionally, both selected ligands exhibited non-toxic and non-carcinogenic properties based on ADMET predictions. In the in vivo experiments, significant anti-inflammatory activity was observed for both tested compounds. Notably, 48 hours after the challenge, the presence of acetyleugenol resulted in a more pronounced reduction in ear swelling compared to eugenol. These findings hold promise for potential applications in future clinical studies aimed at harnessing the therapeutic benefits of clove bud derived compounds for anti-inflammatory purposes.