The adsorption properties of the lung cancer agent indapamide (IND) on gold nanoparticles (AuNPs), were studied with the help of surface-enhanced Raman scattering techniques. The structure-activity of the IND and INDA molecule has been studied using DFT/B3LYP methodology. NBO analysis reveals that, both the molecules are stabilized by a C─H^…O intramolecular hydrogen bonding, apart from the conjugative and intramolecular charge transfer interactions. The analysis of the electron density of frontier molecular orbital analysis gives a comparative idea of the reactivity, the low kinetic stability, and low value of energy gap indicating the electron transport in the molecule and thereby its bioactivity. The molecular electrostatic potential, local and global reactivity indicators predict the reactive site of the molecules. FT-IR, FT-Raman, and surface-enhanced Raman scattering have been investigated and compared with the theoretical prediction. Effective in-silico (molecular docking) biological activity screening of the molecules was checked on lung cancer cells. In-vitro (surface-enhanced Raman scattering techniques and MTT assay) analysis confirms the results from the in-silico analysis. This study promotes the potential of SERS agents for targeted drug delivery and photothermal therapy and the novelty of the IND and INDA molecule against lung cancer activity.

中文翻译：

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吸附在金纳米粒子上的吲达帕胺的抗癌活性：DFT、计算机和体外分析

借助表面增强拉曼散射技术研究了肺癌药物吲达帕胺 (IND) 在金纳米粒子 (AuNPs) 上的吸附特性。IND 和 INDA 分子的结构活性已使用 DFT/B3LYP 方法进行了研究。NBO 分析表明，这两种分子都被 C─H ^...O 分子内氢键，除了共轭和分子内电荷转移相互作用。前沿分子轨道分析的电子密度分析给出了反应性、低动力学稳定性和低能隙值的比较概念，表明分子中的电子传输及其生物活性。分子静电势、局部和全局反应性指标预测分子的反应性位点。已经研究了 FT-IR、FT-拉曼和表面增强拉曼散射，并与理论预测进行了比较。在肺癌细胞上检查了分子的有效计算机内（分子对接）生物活性筛选。体外（表面增强拉曼散射技术和 MTT 测定）分析证实了计算机分析的结果。