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Investigation of Molecular Interactions of VEGFR and its Inhibitors by Molecular Dynamics Simulation
, M.Sc. Thesis Sharif University of Technology ; Bastani, Daruoosh (Supervisor) ; Mashayekhan, Shohreh (Co-Supervisor) ; Karami, Layla (Co-Supervisor)
Abstract
One of the chief kinds of receptors in cancer angiogenesis is the tyrosine kinase VEGFR-2. This target receptor is presented in both forms; active and inactive. adenosine triphosphate (ATP) residue is the location of deformational change from inactive to active form. Small molecule inhibitors have been designed for various forms of this receptor. In current study, the interaction of small molecular inhibitors including; Regorafenib, Cabozantinib and Thiosanib with dual VEGFR-2 receptor forms was investigated by molecular dynamics with Gromacs software. Cabozantinib and Regorafenib inhibitors had a lower binding energy in interaction with the inactive state however, Thiosanib inhibitors in...