Novel Isoxazolone Based Azo Dyes: Synthesis, Characterization, Computational, Solvatochromic UV-Vis Absorption and Biological Studies

Abstract In this research investigation, novel isoxazolone-thiazole based azo dyes (Io1-Io4) were synthesized by a conventional azo coupling reaction at 0-5°C. The structure elucidation was precisely assessed using various spectroscopic techniques like FT-IR, NMR and HRMS. Through computational study, molecular geometry, mulliken atomic charges and global reactive descriptors were investigated to get a better insight into the molecular properties. Molecular electrostatic potential (MEP) and reduced density gradient analysis (RDG) were also examined. The solvatochromic UV-Vis absorption study was performed using different solvents. A diffuse reflectance study was carried out to determine the optical band gap of the synthesized novel dyes (Io1-Io4). Biological efficacy towards antimycobacterial and anti-inflammatory activity was examined and the results revealed that, the compounds showed very good antimycobacterial and anti-inflammatory activity.