Computational, Solvatochromic Interactions and Biological Efficacy of the Synthesized 2-Aminothiazole Incorporated Mono-Azo Molecules

In the present work, the azo dyes were synthesized from 2-aminothiazole moiety with different coupling components such as propylpyridone, N,N -dimethylaniline, N,N -diethylaniline and 4-hydroxycoumarin by a simple diazo coupling reaction. The structural characteristics of azo dyes were checked by various spectroscopic techniques such as FTIR, NMR ( 1 H and 13 C), UV-Vis and mass spectrometry. Further, the prepared azo dye derivatives were screened for the anti-mycobacterial (anti-tuberculosis) studies in which the synthesized dyes showed good inhibitory effects against the tested strains. The DFT studies were also done and the HOMO and LUMO energy gaps were calculated and the Molecular electrostatic potential (MEP) and reduced density gradient were also studied. The in silico molecular docking simulations have shown that the compounds exhibited good docking scores with the target receptor against the standard drug Isoniazid. Furthermore, the adsorption, distribution, metabolism and excretion (ADME) predictions were made by using Qikprop software.