Coumarin-Benzothiazole Based Azo Dyes: Synthesis, Characterization, Computational, Photophysical and Biological Studies

In this paper, we have reported the synthesis of some coumarin-benzothiazole based azo dyes (C₁-C₅). The structure of the synthesised dyes was precisely established from their IR, NMR and HRMS spectra. The synthesised dyes were photophysically characterized by UV-Vis and Photoluminescence studies. Through the computational study, the optimized molecular geometry, and reactive parameters were investigated to get a better insight into the molecular properties. Molecular electrostatic potential (MEP) and Reduced density gradient (RDG) were also studied for all the compounds. Diffuse reflectance study was carried out to determine the energy gap (Eg) of the synthesised dyes. Additionally, the synthesized compounds were screened for their pharmacological property against Mycobacterium tuberculosis (H37 RV strain). The in silico molecular docking study was also performed with enoyl-ACP reductase.