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Issue 15, 2017
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Experimental and theoretical investigation of the complexation of 5-methyl-7-isobutyl-1,2,4-triazolo[1,5-a]pyrimidine with platinum(II) ions

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Abstract

In this joint experimental–theoretical work, the crystal structures of 5-methyl-7-isobutyl-1,2,4-triazolo[1,5-a]pyrimidine (ibmtp) (1) and its three mononuclear chlorido platinum(II) complexes, cis-[PtCl2(ibmtp)2] (2), cis-[PtCl2(dmso)(ibmtp)] (3), and cis-[PtCl2(ibmtp)(NH3)] (4), have been determined. The structures of the compounds (1–4) have been supported by X-ray, IR and multinuclear 1H, 13C, 15N and 195Pt NMR spectroscopy along with density functional theory (DFT) calculations. In complex (2) the coordination sphere of Pt(II) consists of two monodentate ibmtp ligands and two cis chlorido ions. However, in complexes (3) and (4) with a single ibmtp ligand and two cis chlorido ions, the square planar geometry around Pt(II) is completed by either dmso or ammonia ligands, respectively. This is supported by DFT calculations which show good agreement with the experimental data. Notably, DFT calculations allow us to suggest that compound (3) in the presence of dimethylformamide undergoes a slow cistrans isomerization. In addition, compounds (2–4) have been tested for in vitro cytotoxic activity against three human tumor cell lines: T47D (breast cancer), A549 (non-small cell lung carcinoma), and LoVo (colon cancer), and one healthy cell line BALB/3T3 (mouse embryonic fibroblast). The tests indicate that the in vitro cytotoxicity for compounds (2–4) strongly correlates with the nature of the non-leaving ligands and the geometry around platinum(II).

Graphical abstract: Experimental and theoretical investigation of the complexation of 5-methyl-7-isobutyl-1,2,4-triazolo[1,5-a]pyrimidine with platinum(ii) ions

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Publication details

The article was received on 04 Apr 2017, accepted on 21 Jun 2017 and first published on 21 Jun 2017


Article type: Paper
DOI: 10.1039/C7NJ01112A
Citation: New J. Chem., 2017,41, 7775-7782
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    Experimental and theoretical investigation of the complexation of 5-methyl-7-isobutyl-1,2,4-triazolo[1,5-a]pyrimidine with platinum(II) ions

    I. Łakomska, M. Babinska, A. Wojtczak, A. Kozakiewicz, J. Sitkowski and A. A. Jarzęcki, New J. Chem., 2017, 41, 7775
    DOI: 10.1039/C7NJ01112A

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