Browsing by Author "Yankova R."

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    DFT calculations, characterization and in vitro cytotoxicity of platinum(II) complex of 3-amino-1,2,4-triazole
    (2020-01-01) Yankova R.; Kostadinova A.; Radev L.
    A platinum(II) complex of 3-amino-1,2,4-triazole is synthesized and characterized by using 1H, 13C NMR and FT-IR spectroscopies. The molecular geometry and the chemical reactivity of the complex are studied using the Density Functional Theory at B3LYP/6-311++G(d, p) basis set of H, C, N, Cl and LANL2DZ for Pt. The molecular electrostatic potential surface, the natural bond orbital and the natural charge population are estimated. The frontier molecular orbital analyses are conducted. The intramolecular interactions in [Pt(3-amino-1,2,4-triazole)2Cl2] are investigated using the quantum theory Atoms in Molecules. It is observed that the complex is stabilized via two hydrogen bonds, N-H···Cl, which are weak and electrostatic in nature. They determine the different energy and bond length of Pt-Cl and Pt-N. The compound cytotoxicity is evaluated using 2 type eukaryotic cells: MDCK II kidney epithelial cell line and A549 cancer alveolar cell line. The results of this investigation demonstrate the high cytotoxic effect of [Pt(3-amino-1,2,4-triazole)2Cl2] especially to cancer cells. This Pt(II) complex is a promising nanomaterial for a variety of biomedical applications, including cancer therapy.