Potentials of Bioactive Compounds of the Essential Oil of Monodora myristica as Inhibitors of COX-2: A Molecular Docking and <i>In Silico</i> Toxicity Assessment for Anti-Inflammatory Properties
DOI:
https://doi.org/10.51412/psnnjp.2025.42Keywords:
Anti-inflammatory, Monodora myristica, Cyclooxygenase-2, Molecular docking, ADMETAbstract
Background: The seed extract from Monodora myristica has traditionally been employed in antiinflammatory therapies. In light of the escalating costs and side effects associated with existing drugs for managing inflammatory conditions, the pursuit of potential novel pharmacological agent is imperative. Cyclooxygenase, especially the COX-2 isoform, emerges as a key target owing to its critical involvement in inflammatory processes.
Methods: This investigation utilized computational modeling techniques to evaluate the binding affinities and interaction profiles of compounds derived from the dried seeds essential oil of Monodora myristica with COX-2.
Results: The leading three compounds exhibited binding affinities between -6.7 and -6.9 kcal/mol, which were notably superior to those of the reference ligands [diclofenac (–6.6 kcal/mol) and ibuprofen (-6.8 kcal/mol)]. Notably, naphthalene (-6.9 kcal/mol) and 2,3,5,6-tetramethylphenol (-6.9 kcal/mol) demonstrated the highest binding affinities, indicating their promise as COX-2 inhibitors. ADMET profiling revealed favorable physicochemical and pharmacodynamic characteristics for these compounds.
Conclusion: This study advances the field of innovative anti-inflammatory drug development and establishes a foundation for subsequent research on precision-targeted strategies against inflammatory disorders.
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