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S. P. Repetsky,, A. V. Andrusyshyn, G. M. Kuznetsova, R. M. Melnyk, V. K. Rybalchenko
«Models of Nanostructures Based on Titanium Dioxide TiO\(_2\) for Transport of Biologically Active Compounds»
PACS numbers: 36.40.Mr, 36.40.Qv, 87.15.A-, 87.15.ag, 87.19.xj, 87.85.Qr
Using the density functional theory to quantum-mechanical calculations in the Gaussian 09w software package, antitumor drug of target action on the basis of titanium dioxide and pyrrole derivative 1-(4-Cl-benzyl)-3-Cl-4-(CF\(_3\)-fenylamino)-1H-pyrrol-2.5-dione (chemical compound MI-1) is simulated. MI-1 compound has high therapeutic potential as an antitumor agent. Titanium dioxide is insoluble in the stomach and used as a filler and sheath of medicines. There is reason to use TiO\(_2\) to transport MI-1 to the site of the affected tissue for targeted effect on colorectal tumours. Computational tools of the software package reveal that titanium dioxide TiO\(_2\) together with MI-1 forms a stable nanocomplex. Upon penetration into the tumour tissue, due to the low pH in comparison with healthy tissue, a significant proportion of these nanocomplexes will be dissociate with the separation titanium dioxide and MI-1 compound that will be have a therapeutic effect on damage tissue.
Keywords: modelling of nanocomplexes, quantum-mechanical methods, anticancer and anti-inflammatory agents, titanium dioxide, pyrrole
1. D. E. Gerber, Am. Fam. Physician, 77, No. 3: 311 (2008).
2. F. Broekman, E. Giovannetti, and G. J. Peters, World J. Clin. Oncol., 2, No. 2: 80 (2011); https://dx.doi.org/10.5306/wjco.v2.i2.80
3. E. Elez, T. Macarulla, and J. Tabernero, Annals of Oncology, 19, No. 7: vii146 (2008); https://doi.org/10.1093/annonc/mdn476
4. A. Bose, A. Elyagoby, and T. W. Wong, Int. J. Pharm., 468, Nos. 1–2: 178 (2014); https://doi.org/10.1016/j.ijpharm.2014.04.006
5. L. V. Garmanchuk, E. O. Denis, V. V. Nikulina, O. I. Dzhus, O. V. Skachkova, V. K. Ribalchenko, and L. I. Ostapchenko, Biopolym Cell, 29, No. 1: 70 (2013); http://dx.doi.org/10.7124/bc.000808
6. H. M. Kuznietsova, O. V. Lynchak, M. O. Danylov, I. P. Kotliar, and V. K. Rybal’chenko, Ukr. Biochem. J., 85, No. 3: 74 (2013); http://dx.doi.org/10.15407/ubj85.03.074
7. U. Diebold, Surface Science Reports, 48, Nos. 5–8: 53 (2003); https://doi.org/10.1016/S0167-5729(02)00100-0
8. N. S. Aliakhnovich and D. K. Novikov, Immunopathology, Allergology, Iinfectology, 1: 37 (2016); doi: 10.14427/jipai.2016.1.37
9. J. Foresman and A. Frisch, Exploring Chemistry with Electronic Structure Methods (3rd ed.) (Wallingford, CT: Gaussian, Inc.: 2015).
10. M. Hussein N. Assadi and Dorian A. H. Hanaor, Applied Surface Science, 387: 682 (2016); https://doi.org/10.1016/j.apsusc.2016.06.178
11. S.-D. Mo and W. Ching, Physical Review B, 51, No. 19: 13023 (1995); https://doi.org/10.1103/PhysRevB.51.13023
12. J. L. Wike-Hooley, J. Haverman, and H. S. Reinhold, Radiother Oncol., 2: 343 (1997); https://doi.org/10.1016/S0167-8140(84)80077-8