We report a novel synthesis of 1-(2,3-dihydrobenzo[b][1,4]dioxin-7-yl)-2-(thiophen-2-yl)-1H-phenanthro [9,10-d]imidazole (DDTP) compound are conveniently found in one pot reaction. The novel compound DDTP had been characterized by FT-IR, ¹H-NMR and ¹³C-NMR spectral techniques. The compound was also confirmed by single crystal XRD. The geometrical structure were optimized by density functional theory (DFT) method at B3LYP/6-31G (d,p) level of theory. The optimized geometrical parameters obtained by DFT calculation are in good agreement with single crystal XRD data. The stability and charge delocalization of the molecule were also studied by natural bond orbital (NBO) analysis. The HOMO-LUMO energies describe the charge transfer takes place within the molecule. Molecular electrostatic potential has been analyzed. The reported molecule used as a potential NLO material since it has high μβ₀ value. Hirshfeld surface analysis was carried out to detect the intermolecular interactions in the crystal structure. Molecular docking studies are performed to analyst the biological activity of the DDTP compound against standard drugs namely tetracycline, fluconazole and adriamycin with E.coli DNA gyrase, Cytochrome P450 14 alpha-sterol dimethylase (CYP51) and oxidised quinone reductase-2 inhibitors.

我们报告了 1-(2,3-dihydrobenzo[b][1,4]dioxin-7-yl)-2-(thiophen-2-yl)-1H-phenanthro [9,10-d]imidazole 的新合成( DDTP ) 化合物可以在一锅反应中方便地找到。新化合物DDTP已通过 FT-IR、¹ H-NMR 和¹³C-NMR 光谱技术。该化合物也通过单晶XRD证实。在 B3LYP/6-31G (d,p) 理论水平通过密度泛函理论 (DFT) 方法优化几何结构。通过 DFT 计算得到的优化几何参数与单晶 XRD 数据吻合良好。还通过自然键轨道 (NBO) 分析研究了分子的稳定性和电荷离域。HOMO-LUMO 能量描述了分子内发生的电荷转移。已分析分子静电势。报告的分子用作潜在的 NLO 材料，因为它具有高 μβ ₀价值。进行 Hirshfeld 表面分析以检测晶体结构中的分子间相互作用。进行分子对接研究以分析DDTP化合物对标准药物（即四环素、氟康唑和阿霉素）的生物活性，以及大肠杆菌 DNA 旋转酶、细胞色素 P450 14 α-甾醇二甲基酶 (CYP51) 和氧化醌还原酶-2 抑制剂。