Molecular docking and prediction of ADME/drug-likeness properties of some benzochromenopyrimidine derivatives as inhibitors of cyclooxygenase ۲ (COX-۲)

This study aimed to evaluate a series of benzochromenopyrimidines as inhibitors of cyclooxygenase-۲ (COX-۲), a type of nonsteroidal anti-inflammatory drug (NSAID). An in-silico docking study using AutoDock ۴.۲ was conducted to assess the inhibitory potential of the synthesized compounds against COX-۲. The results indicated that compounds C and J demonstrated significant affinity for COX-۲. Molecular docking revealed that both compounds C and J had a ligand affinity of -۱۰.۳ kcal/mol with COX-۲. Compound C formed two hydrogen bonds at Gln۵۲۴(A) and Arg۵۱۳(A) with bond distances of ۲.۶۸ Å and ۳.۲۴ Å. Compound J interacted at Gln۳۷۲(A), Phe۳۷۱(A), and Phe۳۷۱(B) with three hydrogen bonds at distances of ۲.۸۰ Å, ۲.۸۹ Å, and ۳.۰۵ Å. Additionally, an investigation of the ADME and drug-likeness parameters for compounds A-L indicates that compound C has good potential for gastrointestinal absorption and demonstrates zero violations of Lipinski's rule of five. However, compound C exhibited a greater COX-۲ inhibitory effect than Benzydamine, a non-steroidal anti-inflammatory drug.

کلیدواژه ها:

Benzochromenopyrimidine ، cyclooxygenase ۲ ، Molecular docking ، benzydamine ، ADME ، drug-likenes