Experimental and Quantum Chemical Computational Analysis of Novel N4,N4′-Dimethyl-[1,1′-Biphenyl]-3,3′,4,4′-Tetraamine

The aim of this work is to investigate the structural and chemical behavior of the novel N-4,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).

Automated summary

The aim of this research is to investigate the structural and chemical behavior of the novel compound NNDMTA using experimental and computational methods. The compound was characterized by several spectroscopic techniques and its geometry was optimized using density functional theory. Theoretical calculations were compared with experimental results and found to be in agreement. The study also explored the compound's vibrational frequency assignments, electronic absorption behavior, chemical reactivity descriptors, and molecular interactions. Additionally, molecular physicochemical analysis, ADME, and molecular docking analysis were conducted.