In silico analysis of ethyl acetate Bruguiera gymnorhiza leaf extracts as an anti-inflammatory agent

Bruguiera gymnorhiza is a mangrove plant that contains many bioactive compounds, which exhibit anti-inflammatoryproperties. This study aims to evaluate the anti-inflammatory potential of bioactive compounds extracted from B. gymnorhiza leaves using ethyl acetate, through in silico analysis. A literature review was conducted using internationally recognized electronic databases to identify the chemical profiles of these compounds. In silico analyses were performed using PASS Server to predict biological activity, SwissADME for drug discovery potential, and ProTox III for toxicity assessment. Molecular docking was performed using the IKKβ receptor. A literature review identified 15 compounds present in the leaves of B. gymnorhiza. PASS Server analysis revealed that all identified compounds exhibited anti-inflammatory properties. Further evaluation using SwissADME and ProTox III indicated favorable drug-likeness and absorption, distribution, metabolism, and excretion potential, with varying levels of toxicity; four compounds were classified as Class 3, five as Class 4, four as Class 5, and two as Class 6. Molecular docking results demonstrated that elemicin and lauric acid formed hydrogen bonds with IKKβ, with binding energies of -4.4 kcal/mol and -6.6 kcal/mol, respectively, suggesting significant anti-inflammatory activity. These findings provide a foundation for the development of anti-inflammatory drugs based on B. gymnorhiza leaf extracts.