Design and synthesis of isoxazolidine core-based selective COX-2 inhibitors: in vitro inhibitor activity and in silico modeling

OpenAlex İngilizce

ADMET predictions also revealed the ideal drug-likeness, oral bioavailability, and pharmacokinetic characteristics. The combined synthetic, biological, and computational findings identify these derivatives as promising lead compounds for the development of selective COX-2 inhibitors with possible therapeutic value in the treatment of inflammatory diseases. Density functional theory (DFT) calculations were conducted to investigate the electronic structure and reactivity of compounds 3a, 3e, and 3j. The results indicated that compound 3a was the most reactive and electrophilic derivative. The study also revealed that molecular size and substituent distribution significantly influenced the stability, reactivity, and electronic properties of the investigated compounds.