Cytotoxic effect of anticancer drug loaded magnetic nanoparticles on cancer cells and molecular docking studies

In this study, it is aimed to determine the effect of iron oxide nanoparticles coated with PHB (poly-3-hydroxybutyrate) loaded with Irinotecan (Irinotecan), an anticancer agent, on cancerous cells. In the study, 3-dimensional drawings of Irinotecan (Irinotecan) and PHB (poly-3-hydroxybutyrate) molecules were made with the Gauss View/5.0 package program, and the optimization with the Gaussian/09 package program. Then, MEP maps were created with the Gauss View/5.0 package program to determine the binding sites of these structures. Theoretical IR and Raman spectra were drawn with the Origin85 program. The geometrical parameters of irinotecan (Irinotecan) and PHB (poly-3-hydroxybutyrate) molecules, their properties such as bond lengths, bond angles and binding energies in the most stable structure of the molecules were calculated theoretically. Drug-loaded nanoparticles were completed and calculated in Biodraw and Gaussian programs. Molecular coupling and dynamic analysis of these structures with anti-apoptotic proteins were performed. At the same time, PHB (poly-3-hydroxybutyrate) coated nanoparticles were synthesized in situ as nanocarrier systems and the drug Irinotecan (Irinotecan) was loaded. The drug loading capacity, drug release and stability of the nanoparticle were analyzed. The cytotoxicity of nanoparticles, drugs and drug loaded nanoparticles was tested by in vitro XTT assays. IC50 was determined on breast cancer cells in in-vitro analysis. In-silico analysis and molecular coupling studies were performed on different classes of nanoparticles loaded with target proteins, Irinotecan (Irinotecan), nanoparticles and Irinotecan (Irinotecan). As a result of the analysis, it was seen that PHB coated nanoparticles loaded with Irinotecan (Irinotecan) are effective against cancer and have a high probability of being a potential drug.