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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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. Multidisciplinary Digital Publishing Institute. doi:10.25666/DATAUBFC-2022-05-20

General metadata

Identifier : 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

Administrative metadata

Data creatorsAffiliation
Nourhène ChouchèneLR11ES39 (TUN)
Amani ToumiLR11ES39 (TUN)
Sarra BoudrigaLR11ES39 (TUN)
Mansour SobehUM6P (MAR)
Mohedinne AskriLR11ES39 (TUN)
Michael KnorrUTINAM (FRA)
Carsten StrohmannTU Dortmund (DEU)
Lukas BriegerTU Dortmund (DEU)
Armand SolderaUniversité de Sherbrooke (CAN)
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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