Synthesis, Solvatochromic Studies, DFT Calculations, Characterization, and In Silico Molecular Docking Studies of Azo Dyes of 3‐Methyl‐1‐phenyl‐1H‐pyrazol‐5‐amine

Abstract In this work, the four azo dyes ( A 1 –A 4 ) were synthesized using 5‐amino‐3‐methyl‐1‐phenyl pyrazole with four different coupling components by the conventional, simple diazo‐coupling method. These synthesized azo molecules were confirmed by various spectroscopic methods viz, FT‐IR spectra, HR‐MS spectra, 1 H NMR spectra, and 13 C NMR spectra. The electronic absorption and fluorescence spectra of synthesized azo compounds were recorded at room temperature, with different solvents. The DFT calculations were performed using 6‐311++G (d, p) basis set to evaluate the global reactive parameters of the synthesized azo dyes. The anti‐microbial activities were studied; the compound A 1 exhibited a good antibacterial and anti‐fungal activities. The study of in silico molecular docking of the azo compounds revealed that all the compounds found to possess were extraordinary binding affinity as compared to the standards. The anti‐tuberculosis study was carried against mycobacterium tuberculosis and the results have shown that, the compound A 2 showed good sensitivity to the studied azo compounds.