Dataset : Antimicrobial Activity and DFT Studies of a Novel Set of Spiropyrrolidines Tethered with Thiochroman-4-one/Chroman-4-one Scaffolds

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General metadata

Identifiers :
local : FR-18008901306731-2022-05-20 external : doi:10.25666/DATAUBFC-2022-05-20 , doi:10.3390/molecules27030582
Description :
A novel series of 14 spiropyrrolidines bearing thiochroman-4-one/chroman-4-one, and oxindole/acenaphthylene-1,2-dione moieties were synthesized and characterized by spectroscopic techniques, as well as by three X-ray diffraction studies, corroborating the stereochemistry. Quantum chemical calculations studies, using the DFT approach, were performed to rationalize the stereochemical outcome. These N-heterocycles were evaluated for their antibacterial and antifungal activities against some pathogenic organisms. Several compounds displayed moderate to excellent activity towards the screened microbe strains in the study compared to Amoxicillin (AMX), Ampicillin (AMP), and Amphotericin B. Furthermore, a structural activity relationship (SAR) was established considering the synthesized compounds. Pharmacokinetic studies reveal that these derivatives exhibit an acceptable predictive ADMET profile (Absorption, Distribution, Metabolism, Excretion and Toxicity) and good drug-likeness.
Disciplines :
chemistry, organic (chemistry), crystallography (chemistry), mathematical & computational biology (fundamental biology), microbiology (fundamental biology)
Keywords :

Dates :
Data acquisition : from 2017 to 2019
Data provision : 18 Jan 2022
Metadata record : Creation : 20 May 2022

Update periodicity : no update
Language : English (eng)
Additional information :
This work was supported by the LR11ES39 Grant from the Ministry of Higher Education and Scientific Research, Tunisia.
Audience : University: master, Research
RightsAttribution
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Collection

Quotation

Nourhène Chouchène, Amani Toumi, Sarra Boudriga, Mansour Sobeh, Mohedinne Askri, Michael Knorr, Carsten Strohmann, Lukas Brieger, Armand Soldera (2022): Antimicrobial Activity and DFT Studies of a Novel Set of Spiropyrrolidines Tethered with Thiochroman-4-one/Chroman-4-one Scaffolds. MDPI. doi:10.25666/DATAUBFC-2022-05-20

Administrative metadata

Data creators : Nourhène Chouchène [1], Amani Toumi [1], Sarra Boudriga [1], Mansour Sobeh [2], Mohedinne Askri [1], Michael Knorr [3] [4], Carsten Strohmann [5], Lukas Brieger [5], Armand Soldera [6]
[1] : Département de Chimie, Faculté des Sciences de Monastir
[2] : Mohammed VI Polytechnic University
[3] : Institut UTINAM (UMR 6213) (Université de Franche-Comté)
[4] : Observatoire des Sciences de l'Univers - Terre, Homme, Environnement, Temps, Astronomie (UAR 3245) (Université de Franche-Comté)
[5] : Technische Universität Dortmund
[6] : Départment de Chimie - Université de Sherbrooke
Publisher : Multidisciplinary Digital Publishing Institute
Science contact : Michael Knorr website e-mail
Project and funders :
Access : available

Technical metadata

Formats : application/pdf
Data acquisition methods :
Datatype : Dataset

Publications

  • Antimicrobial Activity and DFT Studies of a Novel Set of Spiropyrrolidines Tethered with Thiochroman-4-one/Chroman-4-one Scaffolds (doi:10.3390/molecules27030582)
  • Synthesis, antidiabetic activity and molecular docking study of rhodanine-substitued spirooxindole pyrrolidine derivatives as novel α-amylase inhibitors (doi:10.1016/j.bioorg.2020.104507)

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Université de Bourgogne, Université de Franche-Comté, UTBM, AgroSup Dijon, ENSMM, BSB, Arts des Metiers