vol. 18 / 

Issue 4


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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»
1077–1082 (2020)

PACS numbers: 36.40.Mr, 36.40.Qv, 87.15.A-,, 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
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