Probing the Biomolecular Interactions of DNA/HSA with the New Sn(IV) Complex and Computational Perspectives: Design, Synthesis, Characterization, Anticancer Activity, and Molecular Modeling Approach

The ligands 2,2′-bipyridyl
and indole-3-carboxylic acid
were used to create a Sn(IV) complex, which was then synthesized and
carefully characterized using elemental analysis and spectroscopic
techniques (UV–vis, IR, 1H, 13C, and 119Sn NMR, and ESI-MS) and RXPD. Utilizing biophysical techniques
such as UV–vis, fluorescence titrations, circular dichroism,
FTIR (for HSA), and cleavage activity (for DNA), in vitro binding studies of Sn(IV) complex and DNA/HSA were satisfied with
the strong electrostatic binding interaction of the Sn(IV) complex via the phosphate backbone of the DNA helix as well as in
the subdomain IIA of HSA. The observed trend in the binding interactions
and computational studies of the Sn(IV) complex was attributed to
the nature of the ligands bound to the Sn(IV) center that influences
their in vitro activities. The Sn(IV) complex showed
sufficient effectiveness to be considered a viable candidate for the
creation of anticancer medications.

以2,2′-联吡啶（2,2′-bipyridyl）与吲哚-3-羧酸（indole-3-carboxylic acid）为配体，合成了锡(IV)配合物（Sn(IV) complex），并通过元素分析及多种光谱技术（紫外-可见光谱（UV–vis）、红外光谱（IR）、1H核磁共振谱（1H NMR）、13C核磁共振谱（13C NMR）、119Sn核磁共振谱（119Sn NMR）、电喷雾质谱（ESI-MS）以及X射线粉末衍射（RXPD）对其进行了细致表征。采用紫外-可见光谱（UV–vis）、荧光滴定、圆二色谱、傅里叶变换红外光谱（FTIR，针对人血清白蛋白（Human Serum Albumin，HSA））以及DNA切割活性实验等生物物理技术，开展锡(IV)配合物与DNA/人血清白蛋白（HSA）的体外结合研究，结果证实：该锡(IV)配合物可通过结合DNA螺旋的磷酸骨架以及人血清白蛋白的亚结构域IIA，与二者形成强静电结合相互作用。该锡(IV)配合物的结合相互作用趋势及相关计算研究结果，可归因于结合于锡(IV)中心的配体性质，该性质会影响其体外生物活性。该锡(IV)配合物展现出足够的抗肿瘤活性潜力，有望成为抗肿瘤药物研发的可行候选化合物。