Antimicrobial Activity and DFT Studies of a Novel Set of Spiropyrrolidines Tethered with Thiochroman-4-one/Chroman-4-one Scaffolds (2022)
Data creators : Nourhène Chouchène , Amani Toumi , Sarra Boudriga , Mansour Sobeh , Mohedinne Askri , Michael Knorr  , Carsten Strohmann , Lukas Brieger , Armand Soldera 
 : Département de Chimie, Faculté des Sciences de Monastir
 : Mohammed VI Polytechnic University
 : Institut UTINAM (UMR 6213) (Université de Franche-Comté)
 : Observatoire des Sciences de l'Univers - Terre, Homme, Environnement, Temps, Astronomie (UAR 3245) (Université de Franche-Comté)
 : Technische Universität Dortmund
 : Départment de Chimie - Université de Sherbrooke
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.
Data acquisition date : from 2017 to 2019
Data acquisition methods :
Formats : application/pdf
Audience : University: master, Research
- 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)
Publisher : Multidisciplinary Digital Publishing Institute
Project and funders :
- Elaboration des composés héterocycliques antidiabétiques et antimicrobiens
- Calcul Quebec (Another international)
- Compute Canada (Another international)
Additional information :
This work was supported by the LR11ES39 Grant from the Ministry of Higher Education and Scientific Research, Tunisia.
Record created 20 May 2022 by Michael Knorr.
Local identifier: FR-18008901306731-2022-05-20.