Synthesis, Characterization ,Theoretical Study and Inhibitory Activity of Schiff Bases Ligands on Beta-Lactamases.

EasyChair Preprint 8022

Abstract

Two Schiff bases ligands L1 and L2 tetradentate have been synthesized and characterized by routine physicochemical methods namely the melting temperature, solubility, molar conductance, UV-Vis spectrophotometry, IR-FT, NMR1H and NMR13C. These molecules proved to be stable, soluble in organic solvents, non-electrolytes. The structures of L1 and L2 and their electronic properties were calculated in the gas phase using Functional Density Theory (DFT) via the B3LYP/6-31G (d, p) method. Calculations show that the ligand L2 is the most reactive because it has the smaller energy gap. The ligands L1 and L2 have been used as inhibitors against a semi-purified Beta-lactamase (BLs) and have been shown to have a significant inhibitory effect (IC50 ≤ 40.03 µM), compared to the standard inhibitor, EDTA (IC50 = 3.98 mM). An overlap between their energy differences (HOMO, LUMO), their reactivities and their IC50, reveals that the more the energy gap decreases, the more the reactivity increases, the more the IC50 decreases and the more the ligand is effective.

Keyphrases: Beta-lactamases, DFT, EDTA, Schiff bases ligands, inhibition

@booklet{EasyChair:8022,
  author    = {Zakia Messasma and Djouhra Aggoun and Yasmina Ouennoughi},
  title     = {Synthesis, Characterization ,Theoretical Study and Inhibitory Activity of Schiff Bases Ligands on Beta-Lactamases.},
  howpublished = {EasyChair Preprint 8022},
  year      = {EasyChair, 2022}}