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

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 Escherichia coli. The geometry of the title compounds were being studied using the Material Studio pack...

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Main Author: Sraa Abu-Melha
Format: Article
Language:English
Published: MDPI AG 2018-02-01
Series:Molecules
Subjects:
4-aminoacetophenone
2-amino-4-phenylthiazole
benzoyl chloride
modeling
DFT
antibacterial
Online Access:http://www.mdpi.com/1420-3049/23/2/434
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spelling doaj-0892640d1fc44572a1cdf1d242ab1cbf2020-11-25T01:02:10ZengMDPI AGMolecules1420-30492018-02-0123243410.3390/molecules23020434molecules23020434Design, Synthesis and DFT/DNP Modeling Study of New 2-Amino-5-arylazothiazole Derivatives as Potential Antibacterial AgentsSraa Abu-Melha0Department of Chemistry, Faculty of Science of Girls, King Khaled University, Abha 62529, Saudi ArabiaA 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.http://www.mdpi.com/1420-3049/23/2/4344-aminoacetophenone2-amino-4-phenylthiazolebenzoyl chloridemodelingDFTantibacterial
collection DOAJ
language English
format Article
sources DOAJ
author Sraa Abu-Melha
spellingShingle Sraa Abu-Melha
Design, Synthesis and DFT/DNP Modeling Study of New 2-Amino-5-arylazothiazole Derivatives as Potential Antibacterial Agents
Molecules
4-aminoacetophenone
2-amino-4-phenylthiazole
benzoyl chloride
modeling
DFT
antibacterial
author_facet Sraa Abu-Melha
author_sort Sraa Abu-Melha
title Design, Synthesis and DFT/DNP Modeling Study of New 2-Amino-5-arylazothiazole Derivatives as Potential Antibacterial Agents
title_short Design, Synthesis and DFT/DNP Modeling Study of New 2-Amino-5-arylazothiazole Derivatives as Potential Antibacterial Agents
title_full Design, Synthesis and DFT/DNP Modeling Study of New 2-Amino-5-arylazothiazole Derivatives as Potential Antibacterial Agents
title_fullStr Design, Synthesis and DFT/DNP Modeling Study of New 2-Amino-5-arylazothiazole Derivatives as Potential Antibacterial Agents
title_full_unstemmed Design, Synthesis and DFT/DNP Modeling Study of New 2-Amino-5-arylazothiazole Derivatives as Potential Antibacterial Agents
title_sort design, synthesis and dft/dnp modeling study of new 2-amino-5-arylazothiazole derivatives as potential antibacterial agents
publisher MDPI AG
series Molecules
issn 1420-3049
publishDate 2018-02-01
description 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.
topic 4-aminoacetophenone
2-amino-4-phenylthiazole
benzoyl chloride
modeling
DFT
antibacterial
url http://www.mdpi.com/1420-3049/23/2/434
work_keys_str_mv AT sraaabumelha designsynthesisanddftdnpmodelingstudyofnew2amino5arylazothiazolederivativesaspotentialantibacterialagents
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