New pyrazolo-triazolo-pyrimidine derivatives as antibacterial agents: Design and synthesis, molecular docking and DFT studies

A new series of antibacterial pyrazolo-triazolo-pyrimidine derivatives 3a-3i were synthesized in two steps starting from aminopyrazole 1 and characterized by 1H NMR 13C NMR and HRES-MS. Their molecular geometry are also calculated by the Density Functional Theory (DFT) employing B3LYP level with 6-3...

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Bibliographic Details
Published in:Journal of molecular structure 2020-01, Vol.1199, p.127007, Article 127007
Main Authors: Horchani, Mabrouk, Hajlaoui, Amel, Harrath, Abdel Halim, Mansour, Lamjed, Ben Jannet, Hichem, Romdhane, Anis
Format: Article
Language:English
Subjects:
Antibacterial
DFT
Molecular docking
Pyrazolo-triazolo-pyrimidine
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Summary:A new series of antibacterial pyrazolo-triazolo-pyrimidine derivatives 3a-3i were synthesized in two steps starting from aminopyrazole 1 and characterized by 1H NMR 13C NMR and HRES-MS. Their molecular geometry are also calculated by the Density Functional Theory (DFT) employing B3LYP level with 6-311G (d,p) basis set. All the synthesized compounds were tested for in vitro antibacterial activity against a panel of selected bacterial strains, by application of the Disc-Diffusion and MIC assays, using gentamicin as standard. The interactions of these compounds with the bacteria Pseudomonas aeruginosa (LasR) were performed by molecular docking studies. •A series of new pyrazolo-triazolo-pyrimidines 3a-3i was synthesized and characterized.•Antibacterial activity of all synthesized compounds have been studied.•Compounds 3a-3i possess significant antibacterial activity against selected strains.•The Molecular docking and DFT analysis proved the activity of 3d towards Pseudomonas aeruginosa.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2019.127007