Exploring the Interactions of Natural Flavonoids with COX-2: Insights from Molecular Docking, DFT Analysis, and ADME Calculations

This comprehensive study delves into the inhibitory properties of various natural flavonoids against cyclooxygenase-2 (COX-2), a crucial enzyme in the inflammatory pathway. Non-steroidal anti-inflammatory drugs (NSAIDs) are commonly employed to alleviate pain by targeting the COX enzyme. Employing molecular docking techniques, with established drugs like celecoxib, rofecoxib, and valdecoxib as benchmarks, the investigation assessed the interaction patterns of natural flavonoids. Notably, flavanone demonstrated a robust interaction with key residues TYR 385 and SER 530. Additionally, Density Functional Theory (DFT) and ADME calculations were employed to analyze structures with optimal affinities. These insights significantly contribute to discerning the potential therapeutic applications of natural compounds in COX-2 inhibition, offering promising avenues for future research and drug development.