Design, Synthesis and DFT/DNP Modeling Study of New 2-Amino-5-arylazothiazole Derivatives as Potential Antibacterial Agents.

A new series of 2-amino-5-arylazothiazole derivatives has been designed and synthesized in 61-78% yields and screened as potential antibacterial drug candidates against the Gram negative bacterium The geometry of the title compounds were being studied using the Material Studio package and semi-core pseudopods calculations (dspp) were performed with the double numerica basis sets plus polarization functional (DNP) to predict the properties of materials using the hybrid FT/B3LYP method. Modeling calculations, especially the (E-E) difference and the energetic parameters revealed that some of the title compounds may be promising tools for further research work and the activity is structure dependent.