Molecular modeling of the interaction of ibuprofen with Cyclooxygenase 1, 2 and Cytochrome P450 2C9 enzymes
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Abstract
In this research, a computational modeling of the interaction of ibuprofen with the enzymes Cyclooxygenase 1, Cyclooxygenase 2 and Cytochrome P450 2C9 is presented. The aim of this study was to test the applicability of molecular docking methods in the identification of new ligands and the location of active sites in enzymes; also to have a better understanding of the action mechanism of ibuprofen. The research encompasses modeling the interaction of the ibuprofen molecule with the enzymes through molecular dynamics methods. AutoDock 4 and AutoDock VINA software were used. In the molecular modeling, the best results were achieved with AutoDock VINA, so those results were compared with experimental data obtained by X-ray crystallography. Computational docking methods are fully comparable with experimental results proving to be quite accurate. This demonstrates the applicability of these methods in the synthesis and design of new drugs.
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