In this work, we are presenting preparation of (E)-3-(4-ethoxyphenyl)-1-(2-(trifluoromethyl)phenyl)prop‑2-en-1-one (1) and (E)-3-(naphthalen-2-yl)-1-(2-(trifluoromethyl) phenyl)prop‑2-en-1-one (2) through Claisen-Schmidt reaction. The synthesized compounds were characterized by different analytical techniques (UV–visible, FT-IR ¹HNMR and mass spectrometry). The Urease inhibition, antioxidant potential and DNA binding (Salmon sperm DNA) studies were conducted along with molecular docking for comparative analysis of theoretical and experimental findings. The ADMET properties (An acronym for absorption, distribution, metabolism, excretion, and toxicity) of aforesaid compounds were predicted. Density functional theory (DFT) calculations were performed for FMOs (frontier molecular orbitals) and nonlinear optical (NLO) properties of 1 and 2. Photophysical properties of title compounds were described by time dependent DFT (TD-DFT). Moreover, energy band gaps of aforementioned compounds were determined by Tauc's plot and were found as (3.0 eV) for 1 and (3.4 eV) for 2 respectively. Additionally, natural bond orbitals (NBOs) analysis was applied to evaluate conjugative interactions as well as inter and intra molecular interactions. The results revealed that 1 exhibits higher stabilization energy of electron's delocalization than 2. Moreover, second order NLO properties of 1 (3920.9 a.u.) and 2 (3018.6 a.u.), being much higher than Urea, reflects that synthesized compounds are potential NLO materials. The experimental data showed that the strong interactions of SS-DNA with entitled compounds took place through intercalative mode. Moreover, the synthesized compounds showed moderate behavior towards antioxidant assay and Urease inhibition.

在这项工作中，我们正在介绍 (E)-3-(4-乙氧基苯基)-1-(2-(三氟甲基)苯基)prop-2-en-1-one (1) 和 (E)-3- (naphthalen-2-yl)-1-(2-(trifluoromethyl) phenyl)prop-2-en-1-one (2) 通过 Claisen-Schmidt 反应。合成的化合物通过不同的分析技术（紫外-可见光、FT-IR ¹HNMR 和质谱）。尿素酶抑制、抗氧化潜力和 DNA 结合（鲑鱼精子 DNA）研究与分子对接一起进行，以对理论和实验结果进行比较分析。预测了上述化合物的 ADMET 特性（吸收、分布、代谢、排泄和毒性的首字母缩写词）。对 FMO（前沿分子轨道）和 1 和 2 的非线性光学 (NLO) 特性进行了密度泛函理论 (DFT) 计算。标题化合物的光物理特性由时间相关的 DFT (TD-DFT) 描述。此外，上述化合物的能带隙由 Tauc 曲线确定，分别为 1 的 (3.0 eV) 和 2 的 (3.4 eV)。此外，应用自然键轨道 (NBO) 分析来评估共轭相互作用以及分子间和分子内相互作用。结果表明，1表现出比2更高的电子离域稳定能。此外，1（3920.9 au）和2（3018.6 au）的二阶NLO性质远高于Urea，反映合成的化合物是潜在的NLO材料。实验数据表明，SS-DNA与标题化合物的强相互作用是通过嵌入模式发生的。此外，合成的化合物对抗氧化测定和脲酶抑制显示出中等行为。1 (3920.9 au) 和 2 (3018.6 au) 的二阶 NLO 特性远高于尿素，反映合成的化合物是潜在的 NLO 材料。实验数据表明，SS-DNA与标题化合物的强相互作用是通过嵌入模式发生的。此外，合成的化合物对抗氧化测定和脲酶抑制显示出中等行为。1 (3920.9 au) 和 2 (3018.6 au) 的二阶 NLO 特性远高于尿素，反映合成的化合物是潜在的 NLO 材料。实验数据表明，SS-DNA与标题化合物的强相互作用是通过嵌入模式发生的。此外，合成的化合物对抗氧化测定和脲酶抑制显示出中等行为。