The Study of the Enzyme Cyclooxygenase (COX-1 and COX-2) Interaction with a Series of Diarylpyrazole Synthesized by Molecular Modeling
Cyclooxygenase (COX-1 and COX-2), is the target of a large amount of anti-inflammatory drugs. The relatively recent discovery of the involvement of this enzyme in cancer pathology, particularly prostate cancer, has revived the interest of finding inhibitors producing fewer side effects. A series of diarylpyrazole derivatives has been synthesized and evaluated as COX-1 and COX-2 inhibitors. In general, the derivatives have been shown to be selective inhibitors of COX-1 and COX-2 with IC50 values [1,2]. In our work, the interaction between bioactive structures will be studied by molecular modeling methods (MM, DM, and Docking). We conclude that these diarylpyrazole derivatives are COX-1 and COX-2 inhibitors that may play an important role in the treatment of prostate cancer.
Keywords - Cancer disease, Cyclooxygenase, diarylpyrazole derivatives, DFT (density functional theory) , molecular modeling .