<![CDATA[Cyclooxygenase-2 (COX-2) is an inducible enzyme involved in prostaglandin biosynthesis during inflammatory processes and represents an important therapeutic target for anti-inflammatory drug development. Black garlic (Allium sativum) contains bioactive compounds such as S-allyl cysteine (SAC), 5-hydroxymethylfurfural, and flavonols with reported anti-inflammatory potential. This study aimed to investigate the potential of black garlic-derived compounds as COX-2 inhibitors using an in silico approach. Twenty-four compounds were evaluated through Lipinski’s Rule of Five, ADMET prediction, ligand-based pharmacophore screening, and molecular docking using the COX-2 crystal structure (PDB ID: 3LN1), with celecoxib as the reference inhibitor. In contrast, 5-hydroxymethylfurfural demonstrated high intestinal absorption and strong pharmacophore similarity to celecoxib, although its binding affinity was comparatively low. Flavonols showed the best docking performance, characterized by binding energy of −8.18 kcal/mol, high pharmacophore fit scores, and acceptable pharmacokinetic profiles. However, toxicity prediction suggested that both 5-hydroxymethylfurfural and flavonols may possess mutagenic and carcinogenic potential. Overall, flavonols and 5-hydroxymethylfurfural may warrant further investigation as potential COX-2-targeting compounds, although molecular dynamics, in vitro, and in vivo studies are needed to validate their activity and safety.]]>
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