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Experimental and theoretical approaches for the selective detection of thymine in real samples using gold nanoparticles as a biochemical sensor

机译：利用金纳米颗粒作为生化传感器选择性检测真实样品中胸腺嘧啶的实验和理论方法

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We report a simple, selective and cost effective method for the qualitative and quantitative determination of thymine in a DNA standard and urine samples using gold nanoparticles (AuNPs) as a label-free colorimetric biochemical sensor. The mechanism for the detection of thymine is demonstrated via the color change of the AuNPs from pink to blue, followed by the shift of the localized surface plasmon resonance (LSPR) absorption band to a higher wavelength with the introduction of an analyte. The selective detection of thymine was experimentally verified by performing a control experiment with nucleobases, other biomolecules, metal ions and anions. In addition, the computation density functional theory (DFT) and time dependent density functional theory (TD-DFT) using the Gaussian (C.01) program highlighted that the electrostatic potential behavior of the thymine molecule facilitated a non-covalent interaction toward gold for the selective detection of analytes, and the computation was also used to calculate a UV-Vis absorption band as well. The calculated absorption band of the AuNPs with thymine, obtained using TD-DFT, was found to be very close to the experimental data. The omnicapped truncated tetrahedral ( ν _(3) -tetrahedral) Au _(20) cluster structure was considered as the model for the AuNP optimization. The linear range obtained for the quantitative determination of thymine was found to be 10–1200 ng mL ~(?1) with a limit of detection of 3 ng mL ~(?1) . The advantages of using the AuNPs as a biochemical sensor are that they provide a facile and low cost method and are selective for the qualitative and quantitative determination of thymine in a DNA standard and in urine samples in comparison to chromatographic and electrochemical methods.
机译：我们报告了一种简单，选择性和成本有效的方法，用于定性和定量测定DNA标准品和尿液样品中的胸腺嘧啶，使用金纳米颗粒（AuNPs）作为无标记比色生化传感器。胸腺嘧啶的检测机制是通过AuNPs的颜色从粉红色变为蓝色，然后通过引入分析物将局部表面等离子体激元共振（LSPR）吸收带移至更高的波长来证明的。通过对核碱基，其他生物分子，金属离子和阴离子进行对照实验，对胸腺嘧啶的选择性检测进行了实验验证。此外，使用高斯（C.01）程序的计算密度泛函理论（DFT）和随时间变化的密度泛函理论（TD-DFT）突出显示，胸腺嘧啶分子的静电势行为促进了与金的非共价相互作用。分析物的选择性检测，并且该计算还用于计算UV-Vis吸收带。发现使用TD-DFT获得的胸腺嘧啶AuNPs的计算吸收带非常接近实验数据。全封闭的截短的四面体（ν_（3）-四面体）Au _（20）簇结构被认为是AuNP优化的模型。定量测定胸腺嘧啶的线性范围为10–1200 ng mL〜（？1），检出限为3 ng mL〜（？1）。使用AuNPs作为生化传感器的优势在于，它们提供了一种简便且低成本的方法，并且与色谱和电化学方法相比，对于DNA标准品和尿液样品中的胸腺嘧啶的定性和定量测定具有选择性。

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