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New 7-azaindole palladium and platinum complexes: crystal structures and theoretical calculations. In vitro anticancer activity of the platinum compounds

机译:新的7-氮杂吲哚钯和铂配合物:晶体结构和理论计算。铂化合物的体外抗癌活性

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A series of new 7-azaindolyl palladium and platinum complexes have been prepared. The X-ray structure determinations of [NBu_4][M(C_ 6F_5)_2(Haza-N7)(aza-N 1 )].Haza [M = Pd, Pt; aza = 7-azaindolate (IH-pyrrolo[2,3-b]pyridinate)] have established for the first time the coordination to the same metal centre of both neutral and anionic forms of the ligand. Theoretical calculations at the mPW1B95/aug6-31G**/StRSCecp level show that both kinetic and thermodynamic arguments support the observed coordination and H-bonding interaction of the pyrrolo and pyridine moieties of the neutral and deprotonated heterocyclic ligands. At 48 h incubation time the new platinum complex [Pt(dmba)(aza-N1)(DMSO)] (dmba = N,N-dimethylbenzylamine-kN,kC) shows sub-micromolar activity both in A2780 and T47D [IC_( 50) (μM) = 0.34 and 0.53, respectively]. The DNA adduct formation of the new platinum complexes was followed by circular dichroism and electrophoretic mobility.
机译:已经制备了一系列新的7-氮杂吲哚基钯和铂络合物。 [NBu_4] [M(C-6F_5)_2(Haza-N7)(aza-N 1)]的X射线结构测定。Haza[M = Pd,Pt;氮杂= 7-氮杂吲哚酸酯(IH-吡咯并[2,3-b]吡啶酸酯)是首次建立了配体的中性和阴离子形式与相同金属中心的配位。在mPW1B95 / aug6-31G ** / StRSCecp水平上的理论计算表明,动力学和热力学论点都支持观察到的中性和去质子化杂环配体的吡咯和吡啶部分的配位和H键相互作用。孵育48小时后,新的铂络合物[Pt(dmba)(aza-N1)(DMSO)](dmba = N,N-二甲基苄胺-kN,kC)在A2780和T47D中均显示出亚微摩尔活性[IC_(50 )(μM)分别为0.34和0.53]。在新的铂配合物的DNA加合物形成之后,是圆二色性和电泳迁移率。

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