Abstract

The aim of this work is to investigate the structural and chemical behavior of the novel N⁴,N^4′-dimethyl-[1,1′-biphenyl]-3,3′,4,4′-tetraamine (NNDMTA) compound using experimental and computational method. The synthesized compound has been characterized by FT-IR, NMR and UV-Visible spectroscopy method. The geometry structure was optimized by means of on density functional theory (DFT) and time depended density functional theory (TD-DFT) method with the ultrafine grid method. The theoretically computed spectroscopic properties (FT-IR, NMR UV-visible) of the compound was compared with experimental results and were found to be in accord. The complete vibrational frequency assignments were carried out using Vibrational Energy Distribution Analysis 4 (VEDA 4) program. The electronic absorption behavior of the compound has been performed by the TD-DFT method. Global chemical reactivity descriptors (GCRD) parameters and activity site of the compound has been discussed. Further, intermolecular interaction and molecular reactive behaviors toward electrophiles have been reported. Besides, molecular physicochemical, absorption distribution metabolism and excretion (ADME) and molecular docking analysis were also carried using Molinspiration, Swiss ADME and Patchdock methods respectively. The results have shown the highest atomic contact energy for the human squalene synthase (−246.41 kcal/mol) and the least atomic contact energy for the influenza neuraminidase (−57.88 kcal/mol).

摘要

这项工作的目的是研究新型N ⁴ ,N ^{4'的结构和化学行为}-二甲基-[1,1'-联苯]-3,3',4,4'-四胺 (NNDMTA) 化合物使用实验和计算方法。合成的化合物已通过FT-IR、NMR和紫外-可见光谱法进行了表征。几何结构通过密度泛函理论（DFT）和时间相关密度泛函理论（TD-DFT）方法与超细网格方法进行了优化。将化合物的理论计算光谱特性（FT-IR、NMR UV-可见）与实验结果进行比较，发现它们是一致的。使用振动能量分布分析 4 (VEDA 4) 程序进行完整的振动频率分配。该化合物的电子吸收行为已通过TD-DFT方法进行。讨论了化合物的全局化学反应性描述符 (GCRD) 参数和活性位点。此外，已经报道了对亲电试剂的分子间相互作用和分子反应行为。此外，还分别使用 Molinspiration、Swiss ADME 和 Patchdock 方法进行了分子物理化学、吸收分布代谢和排泄 (ADME) 和分子对接分析。结果表明，人角鲨烯合酶的原子接触能最高（-246.41 kcal/mol），流感神经氨酸酶的原子接触能最低（-57.88 kcal/mol）。还分别使用 Molinspiration、Swiss ADME 和 Patchdock 方法进行吸收分布代谢和排泄 (ADME) 和分子对接分析。结果表明，人角鲨烯合酶的原子接触能最高（-246.41 kcal/mol），流感神经氨酸酶的原子接触能最低（-57.88 kcal/mol）。还分别使用 Molinspiration、Swiss ADME 和 Patchdock 方法进行吸收分布代谢和排泄 (ADME) 和分子对接分析。结果表明，人角鲨烯合酶的原子接触能最高（-246.41 kcal/mol），流感神经氨酸酶的原子接触能最低（-57.88 kcal/mol）。