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

•The azo compounds were synthesized for the first time, and their structures have been identified using spectroscopic methods.•The molecular structure and properties were determined by utilizing DFT/TD-DFT.•The molecular docking analyses investigated the interactions between the 1M17 and 4ASD target proteins and azo compounds.•The spectral properties of the azo compounds are analyzed using DFT calculations for the IR, UV–Vis, and NMR spectra. 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. [Display omitted]