Based on Density Functional Theory (DFT) calculations and the Surface Enhanced Raman Scattering (SERS) technique, the adsorption properties of p-tolyl 2-acetamido-3-(4-fluorophenyl)propanoate (AFP) on silver surface were examined. The title compound, AFP showed balanced inhibition of acetyl- and butyrylcholinesterase along with mild cytotoxicity of HepG2 cells according to the previous study. After adsorption on silver surface, the structural properties of AFP exhibit a small modification, indicating an interaction between the AFP and Ag₆ cluster. Experimental research on AFP and SERS spectra at various concentrations was conducted. Raman frequencies for AFP and AFP adsorbed on silver were computed. FMOs for AFP and AFP adsorbed on the silver surface were conducted. After AFP was adsorbed on the silver, the energy gap was dramatically lowered. The greater bioactivity of AFP is caused by the lowering energy gap, which denotes the electron delocalization. According to SERS spectrum analysis, AFP was adsorbed on silver with a tilted orientation. As a result, the current study has been used as a model system to comprehend how silver nanoprticles (NP) interact with AFP. Silver nanoparticles are successfully used for the treatment of different diseases alone or in association with other active components and the incorporation of AFP with silver nanocolloids will act as a nanodrug delivery system.

基于密度泛函理论 (DFT) 计算和表面增强拉曼散射 (SERS) 技术，检测了对甲苯基 2-乙酰氨基-3-(4-氟苯基)丙酸酯 (AFP) 在银表面的吸附性能。根据之前的研究，标题化合物 AFP 显示出对乙酰胆碱酯酶和丁酰胆碱酯酶的平衡抑制以及对 HepG2 细胞的轻微细胞毒性。吸附在银表面后，AFP 的结构特性发生了微小的变化，表明 AFP 与 Ag _{6之间存在相互作用}簇。对不同浓度的AFP和SERS光谱进行了实验研究。计算了 AFP 和吸附在银上的 AFP 的拉曼频率。对 AFP 和吸附在银表面的 AFP 进行了 FMO。AFP吸附在银上后，能隙急剧降低。AFP 较大的生物活性是由较低的能隙引起的，这表示电子离域。根据 SERS 光谱分析，AFP 以倾斜的方向吸附在银上。因此，当前的研究已被用作模型系统来理解银纳米颗粒 (NP) 如何与 AFP 相互作用。