TRANSITION METAL COMPLEXES INCORPORATING SYMMETRIC tetra dentate Schiff base ligand: Synthesis, characterization, biological activities, DFT and molecular docking studies

Document Type : Original Article


1 Department of Chemistry, Faculty of Science, Cairo University, Egypt

2 Department of Chemistry, Faculty of Science, Zagazig University, Egypt


Cr(III), Fe(II), Ni(II), Co(II), and Cu(II) complexes of a symmetric Schiff base ligand (L), N'-1-(2-(p-tolyl) hydrazono) propan-2-ylidene)-2-1-(2-(p-tolyl)hydrazono) propan-2 ylidene) hydrazine-1-carbothiohydrazide have been synthesized. Elemental analysis, UV-Visible, FT-IR, mass spectra, magnetic susceptibility, and conductometric techniques were used to characterise the ligand and its metal complexes. Gram-positive bacteria (Staphylococcus aureus, Staphylococcus faecalis, and Bacillus subtilis), Gram-negative bacteria (Neisseria gonorrhoeae, Pseudomonas aeruginosa, and Escherichia coli), and fungi were used to assess the antibacterial activity of the presented compounds (Candida alibicans). The synthesized complexes displayed potential antibacterial activity when evaluated by the in vitro approach against various bacterial and fungal strains. Comparing all of the studied species, Co(II) complex exhibits the highest activity versus all tested organisms. Based on the DFT level, structural characteristics and MEP of the synthesized compounds were computed and correlated with the experimental results. To determine the most favoured mode of interaction, molecular docking studies with a few chosen protein structures have been carried out using the DFT-optimized structures of the Schiff base and its Co(II) complex.


Main Subjects

Volume 66, Issue 13 - Serial Number 13
Special Issue: Applied Chemistry for Greener Life and Sustainability
December 2023
Pages 1329-1339
  • Receive Date: 10 January 2023
  • Revise Date: 13 April 2023
  • Accept Date: 25 May 2023