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首页> 外文期刊>RSC Advances >In vitro model reaction of sulfur containing bio-relevant ligands with Pt(II) complex: kinetics, mechanism, bioactivity and computational studies
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In vitro model reaction of sulfur containing bio-relevant ligands with Pt(II) complex: kinetics, mechanism, bioactivity and computational studies

机译：含硫生物相关配体与Pt（II）配合物的体外模型反应：动力学，机理，生物活性和计算研究

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cis-[Pt(MAMP)Cl-2] 1 and its hydrolysed product cis-[Pt(MAMP)(H2O)(2)](2+) 2 (where MAMP = 2-[(N-methylamino)methyl]pyridine) were synthesised and characterised by spectroscopic methods. Kinetic and mechanistic studies were followed on complex 2 with thiols; L-cysteine (L-cys) and N-acetyl-L-cysteine (N-ac-L-cys). The thiol substituted products [Pt(MAMP)(L-cys)] 3 and [Pt(MAMP)(N-ac-L-cys)] 4 formation mechanisms were proposed and characterized. Their bonding modes were also confirmed spectroscopically and theoretically. At pH 4.0, the interactions of complex 2 with the ligands show two distinct consecutive steps: the first step is dependent and the second is independent of [ligand]. The association equilibrium constant (K-E) for the outer sphere complex formation and rate constants for both steps have been evaluated. The activation parameters (Delta H double dagger and Delta S double dagger) for both the steps were calculated using the Eyring equation and an associative mechanism is proposed for both the reactions. Structural optimization, HOMO-LUMO energy calculation, and Natural Bond Orbital (NBO) analysis of complexes 2-4 were investigated with Density Functional Theory (DFT). The complexes bind strongly to DNA and change its electrophoretic mobilization pattern in agarose gel. For theoretical understanding of the binding interaction of complex 2 with B-DNA, a molecular docking study was performed. Anticancer properties of all the three complexes 2-4 were probed on both HeLa and Hep G2 cell lines which shows remarkable activity of 70-75% compared to cisplatin at 50.0 mu M concentration. Significant growth inhibition by the complexes in both Gram positive and Gram negative bacteria was observed. The water soluble complexes 2-4 may be further investigated and might be considered as chemotherapeutic agents.
机译：顺式[[Pt（MAMP）Cl-2] 1及其水解产物顺式[[Pt（MAMP）（H2O）（2）]（2+）2（其中MAMP = 2-[（N-甲基氨基）甲基]吡啶通过光谱法合成并表征。对带有硫醇的配合物2进行了动力学和机理研究。 L-半胱氨酸（L-cys）和N-乙酰基-L-半胱氨酸（N-ac-L-cys）。提出并表征了巯基取代产物[Pt（MAMP）（L-cys）] 3和[Pt（MAMP）（N-ac-L-cys）] 4的形成机理。在光谱和理论上也证实了它们的键合模式。在pH 4.0下，配合物2与配体的相互作用显示出两个不同的连续步骤：第一步是依赖性的，而第二步是与[配体]无关的。已经评估了外层复合物形成的缔合平衡常数（K-E）和两个步骤的速率常数。使用Eyring方程计算两个步骤的活化参数（Delta H双匕首和Delta S double匕首），并为两种反应提出了缔合机理。用密度泛函理论（DFT）研究了配合物2-4的结构优化，HOMO-LUMO能量计算和自然键轨道（NBO）分析。该复合物与DNA牢固结合，并在琼脂糖凝胶中改变其电泳动员模式。为了从理论上理解复合物2与B-DNA的结合相互作用，进行了分子对接研究。在HeLa和Hep G2细胞系上均探查了所有三种复合物2-4的抗癌特性，与50.0μM浓度的顺铂相比，其显示出70-75％的显着活性。在革兰氏阳性细菌和革兰氏阴性细菌中均观察到复合物显着抑制生长。水溶性复合物2-4可以被进一步研究并且可以被认为是化学治疗剂。

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