DETERMINATION OF POTENTIAL MAIN BINDING SITES OF APIXABAN IN P38 MAPK TARGET PROTEIN BY MOLECULAR DOCKING ANALYSIS
DOI:
https://doi.org/10.5281/zenodo.19106406Keywords:
Apixaban, Anticoagulant, Conformation, Molecular DockingAbstract
Apixaban (C25H25N5O4), as an anticoagulant has been shown to be superior to warfarin in preventing stroke and systemic embolism and causes significantly less major bleeding based on large randomized trials. In this study, in the first stage, the conformational preferences of Apixaban molecule were examined by conformational analysis, using PM3. The most stable conformer of the Apixaban, which has the lowest energy among all possible conformations, was used as initial data in molecular docking analysis of the molecule into the target protein. Since p38 Mitogen-activated protein kinase protein (p38 MAPK) is an important player in the post-ischemic myocardial apoptotic signal transduction pathway, the interaction mechanisms of Apixaban docked into the p38 MAPK target protein were investigated. The interacting amino acid residues of the target protein with Apixaban, interaction modes, as well as the binding affinity were calculated.
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