New N-Alkylated Heterocyclic Compounds as Prospective NDM1 Inhibitors: Investigation of In Vitro and In Silico Properties

Yassine Kaddouri, Btissam Bouchal, Farid Abrigach, Mohamed El Kodadi, Mohammed Bellaoui, Ahmed Elkamhawy, Rachid Touzani, Magda H. Abdellattif

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5 Scopus citations

Abstract

A new family of pyrazole-based compounds (1–15) was synthesized and characterized using different physicochemical analyses, such as FTIR, UV-Visible,1H,13C NMR, and ESI/LC-MS. The compounds were evaluated for their in vitro antifungal and antibacterial activities against several fungal and bacterial strains. The results indicate that some compounds showed excellent antibacterial activity against E. coli, S. aureus, C. freundii, and L. monocytogenes strains. In contrast, none of the compounds had antifungal activity. Molecular electrostatic potential (MEP) map analyses and inductive and mesomeric effect studies were performed to study the relationship between the chemical structure of our compounds and the biological activity. In addition, molecular docking and virtual screening studies were carried out to rationalize the antibacterial findings to characterize the modes of binding of the most active compounds to the active pockets of NDM1 proteins.

Original languageEnglish
Article number803
JournalPharmaceuticals
Volume15
Issue number7
DOIs
StatePublished - Jul 2022

Keywords

  • ADME-Tox
  • antibacterial
  • antifungal
  • molecular docking
  • pyrazole
  • synthesis

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