Structural, quantum chemical, spectroscopic (UV, FT-IR, and NMR), and molecular docking studies of novel azo compounds

Abstract

A set of novel azo compounds were created, and their structures were identified using spectroscopic methods such as FT-IR, 13C NMR, 1H NMR, and HR-MS. The DFT/TD-DFT approach using the B3LYP/6–311++G(d,p) was employed to calculate the molecular structure and electronic properties of novel azo compounds. Comparative analysis has been conducted between theoretical spectral data and experimental data, revealing a significant degree of concordance. An analysis was performed on the vibrational frequencies (IR), UV–vis absorption wavelengths, and NMR chemical shifts of novel azo compounds. Furthermore, molecular docking analyses were conducted to examine the interactions between the 1M17 and 4ASD target proteins and newly synthesized azo compounds. The docking results suggest that the azo compounds have the potential to be formulated into a cancer therapeutic.