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Virtual screening of natural and synthetic inhibitors of Cyclooxygenase COX-2 enzyme using docking-scoring functions

Mesli Fouzia, Bouchentouf Salim.


Molecular modeling methods present useful tools in medicinal and biological research. Indeed, molecular modeling is very important and indispensable to understand the interaction between disease’s enzymes and inhibitors for conception of new drugs it permits to save time and financial spending According to different research studies, natural molecules from Thyme essential oil and flavonoids (Apigenine, Luteoline, Thymol, Carvacrol, Naringenine, Chlorogenique) are extremely recommended to treat inflammation by inhibition responsible enzyme. Many inhibitors are used for COX-2 inhibition but synthetic ones are the most used namely the non-steroidal anti-inflammatory drugs (NSAID) (Etoricoxib , Celecoxib , Ibuprofen and Rofecoxib ). In this paper, theoretical elucidation of cyclooxygenase interaction with synthetic and natural bioactive molecules using molecular docking is studied with molecular Docking implicating solvation parameters. Obtained results show that synthetics and natural inhibitors of Thym interact differently with cyclooxygenase inflammation enzyme after including solvatation parameter and confirm primary studies concerning thym aanti-inflammatory effect. We conclude that solvatation parameter must be taken into account in all molecular docking studies because of different results which permits a better comprehension of inhibition process and more clear ideas to develop new drugs. Results allow us to propose chlorogenique as novel molecule to be developed into new a novel drug.

Key words: Molecular Docking- Inflammation- Thym- NSAID- Cyclooxygenase-2- MOE (Molecular Operating Environment).

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