In Silico Molecular Docking Of Beta-Sitosterol and Astaxanthin into Cyclooxygenase Enzymes

Cyclooxygenase enzymes, mainly COX-1 and COX-2, have been shown to contribute to the regulation of inflammation, pain, and physiological homeostasis, positioning them as critical targets for the development of novel anti-inflammatory therapies. Although NSAIDs have proven their efficacy in COX inhibition, their adverse effects have limited their use, highlighting a research gap that necessitates further exploration of natural compounds, such as beta-sitosterol (BS) and astaxanthin (AXT), as potentially safer, selective COX modulators. This study aimed to explore the potential synergistic effects of BS-AXT combination in modulating COX enzymes through molecular docking to discover their combined activity as safer, natural anti-inflammatory agents. Docking results revealed that the BS-AXT combination significantly enhanced the binding affinity of BS to COX-2, improving from -7.5424 kcal/mol (alone) to -9.2033 kcal/mol in the combination form, indicating a potential synergistic interaction. Consistent with previous docking studies, BS and AXT demonstrated similar binding behaviors, dominated by hydrophobic interactions, particularly with key nonpolar residues within the COX-2 active site. In conclusion, the docking results suggest that the BS-AXT combination could be a natural COX-2 selective inhibitor, supporting the need for further studies to confirm its effectiveness and safety.