The adsorption behavior of a lung cancer agent, Dianhydro-D-glucitol (DIS) on gold nanoparticles (AuNPs) was studied using surface-enhanced Raman scattering techniques. The stabilized geometry, inter- and intra-molecular hydrogen bond, and harmonic vibrational wavenumbers of DIS and DIS adsorbed on AuNPs (DISA) surface have been investigated with the help of the density functional theory (DFT) method. The stability of the molecules arising from stereoelectronic interactions, leading to its bioactivity, has been confirmed using natural bond orbital (NBO) analysis, which was further substantiated by the narrow HOMO LUMO energy gap obtained for DISA, from frontier molecular orbital analysis as well as electronic spectral analysis. The molecular electrostatic potential analysis along with local and global reactivity descriptors predicts the reactive site of the molecules. Molecular docking study was performed to obtain information about protein-ligand reactions for DIS and DISA, with different cancer proteins. This study enlightens the potential of SERS agents for targeted drug delivery and photothermal. The in vitro cytotoxic effects of DPH and DPHA molecules on lung cancer cell lines were analyzed using the MTT assay and the SERS method.

中文翻译：

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吸附在 AuNPs 表面上的 Dianhydro-D-glucitol 的研究：基于针对 A549 肺癌细胞系的抗癌活性研究的计算机和体外方法

使用表面增强拉曼散射技术研究了肺癌药物 Dianhydro-D-glucitol (DIS) 在金纳米粒子 (AuNPs) 上的吸附行为。借助密度泛函理论 (DFT) 方法研究了吸附在 AuNPs (DISA) 表面上的 DIS 和 DIS 的稳定几何形状、分子间和分子内氢键以及谐波振动波数。由立体电子相互作用产生的分子的稳定性，导致其生物活性，已使用自然键轨道 (NBO) 分析得到证实，从前沿分子轨道分析以及 DISA 获得的窄 HOMO LUMO 能隙进一步证实了这一点。电子光谱分析。分子静电势分析以及局部和全局反应性描述符预测分子的反应性位点。进行分子对接研究以获得有关 DIS 和 DISA 与不同癌症蛋白质的蛋白质-配体反应的信息。这项研究启发了 SERS 试剂在靶向药物输送和光热方面的潜力。采用MTT法和SERS法分析了DPH和DPHA分子对肺癌细胞系的体外细胞毒作用。