Synthesis, characterization and molecular docking studies of highly functionalized and biologically active derivatives of 2-aminothiazole

Abstract

Many derivatives of 2-aminothiazoles are found to have significant biological properties and used as potential antibacterial and antifungal drugs. Therefore new synthetic methodologies for deriving 2-aminothiazole scaffolds are enabled in order to develop enhanced drug activity and therapeutic properties. In this study, a new series of 2-aminothiazole derivatives are synthesized via the cyclocondensation reaction of thiourea with appropriate acid halides followed by condensation with highly functionalized amines to get the amides of biological interest. The products thus obtained are characterized by IR, 1H NMR, 13C NMR and mass spectral data. The synthesized 2-aminothiazole derivatives were screened for antibacterial activity against Bacillus cereus bacterial strains using serial broth dilution methods. In addition the 2-aminothiazole derivatives are screened for their in vitro anti-bacterial and anti-fungal activity through microbial incubatory concentration (MIC) and molecular docking. This in silico technique is used to identify the interaction modes of the derived products with the active site of foodborne pathogen Bacillus cereus and yeast form of fungal pathogen Candida albicans. The study shows good docking scores with acceptable binding interactions.