IN SILICO EVALUATION OF TETRACYCLIC THIENO[3,2-d]PYRIMIDINONES AS POTENTIAL CYCLOOXYGENASE-2 INHIBITORS

In the present study, a series of tetracyclic thieno[3,2-d]pyrimidin derivatives were subjected to molecular docking simulations to evaluate their binding affinity toward the cyclooxygenase-2 (COX-2) active site. Docking results revealed several promising compounds exhibiting stable binding conformations and favorable interactions, including hydrogen bonds, hydrophobic contacts, and π–π stacking with key amino acid residues within the catalytic pocket. Notably, the highest-ranking derivatives formed crucial interactions with COX-2, suggesting their potential as selective inhibitors. These findings highlight the tetracyclic thieno[3,2-d]pyrimidine scaffold as a valuable platform for the rational design and optimization of novel COX-2 inhibitors.

Hali tarjima qilinmagan