Abstract The molecular structure of the novel thiosemicarbazide (E)-4-[1-(2-carbamothioylhydrazinylidene) ethyl] - phenyl benzoate has been synthesized and subjected to Raman and Fourier transform infrared spectral studies. Optimized parameters of (E)-4-[1-(2-carbamothioylhydrazinylidene) ethyl] - phenyl benzoate monomer and dimer have been compared with X-ray diffraction data. The existence of hydrogen bonded intramolecular interactions, intermolecular interactions and the hyperconjugative energy leading to the stabilization of the system have been revealed by natural bond orbital analysis. Charge transfer interactions from highest occupied molecular orbital to lowest unoccupied molecular orbital and the observed low energy gap predict the molecule to be more reactive. Molecular electrostatic potential image shows the potential binding site is around the sulfur atom. The spectra have been analyzed and the assignments of the normal modes of vibrations have been carried out with the help of normal coordinate analysis following the scaled quantum chemical force field methodology. The observed spectral shift substantiates the spectral evidence of the intermolecular hydrogen bonding. Molecular docking scores reveal good binding affinity and the inhibition activity of the molecule against dengue viral protein 4c11.

中文翻译：

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抗病毒活性分子 (E)-4-[1-(2-carbamothioylhydrazinylidene)ethyl]-苯甲酸苯酯二聚体的分子结构解析、电荷转移相互作用、电子特性、振动光谱研究和分子对接 - 由密度泛函理论辅助

摘要 合成了新型氨基硫脲(E)-4-[1-(2-氨基甲硫酰肼基)乙基]-苯甲酸苯酯的分子结构，并对其进行了拉曼和傅里叶变换红外光谱研究。(E)-4-[1-(2-carbamothioylhydrazinylidene)ethyl]-苯甲酸苯酯单体和二聚体的优化参数已与 X 射线衍射数据进行了比较。自然键轨道分析揭示了氢键分子内相互作用、分子间相互作用和导致系统稳定的超共轭能的存在。从最高占据分子轨道到最低未占据分子轨道的电荷转移相互作用和观察到的低能隙预测分子更具反应性。分子静电势图像显示潜在结合位点在硫原子周围。已经分析了光谱，并在遵循缩放量子化学力场方法的法向坐标分析的帮助下进行了振动的法向模式的分配。观察到的光谱位移证实了分子间氢键的光谱证据。分子对接评分显示该分子具有良好的结合亲和力和对登革热病毒蛋白 4c11 的抑制活性。观察到的光谱位移证实了分子间氢键的光谱证据。分子对接评分显示该分子具有良好的结合亲和力和对登革热病毒蛋白 4c11 的抑制活性。观察到的光谱位移证实了分子间氢键的光谱证据。分子对接评分显示该分子具有良好的结合亲和力和对登革热病毒蛋白 4c11 的抑制活性。