The optimized geometry, FT-Raman, FT-IR, surface-enhanced Raman scattering, UV-Vis spectra, frontier molecular orbital analysis, molecular electrostatic potential analysis, and local and global reactivity descriptors of diphenylhydantoin (DPH) and diphenylhydantoin@AuNPs (DPHA) molecule have been investigated with the help of density functional theory method (B3LYP/6-31++G [d,p] together with LANL2DZ) and was compared and analyzed with the corresponding experimental data in order to identify their structural and bonding features responsible for their bioactivity. In-silico (molecular docking) biological activity screening of the molecules together with the in-vitro (SERS and MTT assay) analysis confirms the anticancer activity of DPH and DPHA molecules. The results of the structure-activity studies and bioactivity studies signify that the DPHA molecule is more active than the DPH molecule against lung cancer.

中文翻译：

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光谱、密度泛函理论研究、分子对接和体外研究基于对 A549 肺癌细胞系吸附在 AuNPs 表面的乙内酰脲的抗癌活性研究

优化的几何结构、FT-拉曼、FT-IR、表面增强拉曼散射、UV-Vis 光谱、前沿分子轨道分析、分子静电势分析，以及二苯乙内酰脲 (DPH) 和二苯乙内酰脲@AuNPs ( DPHA ) 的局部和全局反应性描述符) 分子已在密度泛函理论方法 (B3LYP/6-31++G [d,p] 和 LANL2DZ) 的帮助下进行了研究，并与相应的实验数据进行了比较和分析，以确定它们的结构和键合特征负责它们的生物活性。分子的计算机（分子对接）生物活性筛选以及体外（SERS 和 MTT 测定）分析证实了 DPH 和 DPHA 分子的抗癌活性。结构-活性研究和生物活性研究的结果表明DPHA分子比DPH分子对肺癌的活性更高。