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

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Sraa Abu-Melha

Abstract

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 Escherichia coli. 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 (EH-EL) 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.

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Citations

Feb 16, 2021·Advances and Applications in Bioinformatics and Chemistry : AABC·Rajalakshmanan EswaramoorthyMilkyas Endale
Aug 28, 2021·Advances and Applications in Bioinformatics and Chemistry : AABC·Mathewos AnzaBelen Abarca

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Methods Mentioned

BETA
NMR

Software Mentioned

DMOL
Material Studio
Materials Studio

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