Exploring Novel Flavonid Inhibitors against the Cyclooxygenase-2 Enzyme: Computational Analyses

Abstract

Due to the negative inflammatory impacts of overexpression of cyclooxygenase-2 (COX-2), this work was done for the recognition of new inhibitors against this enzyme. In this regard, flavonoid (FLN) derivatives were investigated to find a more potent inhibitor for this purpose. The molecular models of FLN were optimized to find the stabilized structures by performing quantum calculations and their interactions with the COX-2 target were examined by performing molecular docking simulations. The results indicated that the initial features of modified FLN models were changed drastically in comparison with the original FLN model and their interaction details were also changed accordingly. The obtained quantum descriptors of electronic molecular orbitals showed effects of structural modifications of FLN derivatives and their binding energies with the target enzyme showed such effects on the activity of derivatives. Another issue was that the models were optimized up to the introduction of one model as the most achievable one for inhibiting the activity of COX-2 enzyme.