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Indian Journal of Pharmaceutical Education and ResearchNOW IN
Article

A Convenient Synthesis of Glutarates Derivatives: Application, Theoretical DFT Calculations and Molecular Docking Study

Maha Ameur1★, Rania Omrani2★, Sonia Taktouk2★, Mohamed Amine Ben Abdallah3★, Ahmed Ridha El Ouederni4★, Rafik Gatri2★★ Corresponding author

  1. 1Laboratory of Materials and Environment for Sustainable Development (LR18ES10), ISSBAT, El Manar University, Tunis, TUNISIA.
  2. 2Laboratory of Selective Organic and Heterocyclic Synthesis Biological Activity Evaluation (LR17ES01), Faculty of Science of Tunis, El Manar University, Tunis, TUNISIA.
  3. 3Laboratory of Materials Engineering and Environment (LR11ES46), National School of Engineers of Sfax (ENIS), Sfax University, TUNISIA, TUNISIA.
  4. 4Research laboratory of Characterizations, Applications and Modelling of Materials (LR18ES08), Faculty of Science of Tunis, El Manar University, Tunis, TUNISIA.

CORRESPONDENCE

Maha Ameur

Laboratory of Materials and Environment for Sustainable Development (LR18ES10), El Manar University, ISSBAT, 9 Street Dr. Zoheir Safi, Tunis, TUNISIA.

maha.ameur@istmt.utm.tn

Received: 16-09-2023; Revised: 09-11-2024; Accepted: 24-04-2025.

Volume 59, Issue 3S · pp. s1083–s1089 · PUBLISHED Jul-Sep 2025 · DOI: 10.5530/ijper.20255204

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ABSTRACT

Background: An easy and convenient access to a novel Gluatarate Derivatives (DCG) was successfully synthesized, using an unusual successive SN2-SN2 reaction of 1,4-Diazabicyclo [2.2.2] Octane (DABCO) then KCN, on the available vinyl bromide. Fukui functions, molecular electrostatic potential and HOMO-LUMO energy of the component Gluatarate Derivatives (DCG) 2b and 3b were computed using Density Functional Theory (B3LYP/6-311+G(d,p)). The technique of molecular docking was studied to predict the interaction modes between the DCG ligand selected and with different proteins. Materials and Methods: The objective of our experiments was to characterize the components of DCG by NMR Spectroscopy (1H, 13C, DEPT135 and HMBC) and by HRMS. Results: We developed a new approache to gluatarate derivatives involving firstly a successive SN2-SN2 reaction of 1,4-diazabicyclo[2.2.2]octane (DABCO) then KCN on the functional vinyl bromide. All compounds were correlated using computational DFT. The molecular docking studies revealed that glutarates derivatives 2b and 3b were as antibacterial and anti-Alzheimer activities. Conclusion: A new family of glutarates derivatives 2b and 3b has been described from vinyl bromide.

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    Ameur, M., Omrani, R., Taktouk, S., Abdallah, M. A. B., Ouederni, A. R. E., & Gatri, R. (2025). A Convenient Synthesis of Glutarates Derivatives: Application, Theoretical DFT Calculations and Molecular Docking Study. Indian Journal of Pharmaceutical Education and Research, 59(3S), s1083–s1089. https://doi.org/10.5530/ijper.20255204