A1 Journal article (refereed)
Structural investigations of new tridentate-phenylacetohydrazide Schiff base metal chelates : X-ray diffraction, Hirshfeld surface analyses, DFT, antibacterial and molecular docking studies (2024)

Elantabli, F. M., Mohamed, R. G., El-Medani, S. M., Haukka, M., Ramadan, R. M., & Afifi, M. A. (2024). Structural investigations of new tridentate-phenylacetohydrazide Schiff base metal chelates : X-ray diffraction, Hirshfeld surface analyses, DFT, antibacterial and molecular docking studies. Journal of Molecular Structure, 1299, Article 137230. https://doi.org/10.1016/j.molstruc.2023.137230

JYU authors or editors

Publication details

All authors or editors: Elantabli, Fatma M.; Mohamed, Rania G.; El-Medani, Samir M.; Haukka, Matti; Ramadan, Ramadan M.; Afifi, Manal A.

Journal or series: Journal of Molecular Structure

ISSN: 0022-2860

eISSN: 1872-8014

Publication year: 2024

Publication date: 01/12/2023

Volume: 1299

Article number: 137230

Publisher: Elsevier

Publication country: Netherlands

Publication language: English

DOI: https://doi.org/10.1016/j.molstruc.2023.137230

Publication open access: Not open

Publication channel open access: 

Abstract

The coordination complexes of a tridentate-phenylacetohydrazide Schiff base (2-hydroxybenzylidene-2-phenylacetohydrazide, HL) with metal ions, namely, iron(II), zinc(II), palladium (II), silver(I) and cadmium(II), were synthesized and investigated using various analytical and spectroscopic techniques. A single-crystal X-ray diffraction analysis was performed on the silver derivative. The HL ligand and Ag complex were also characterized via Hirshfeld surface analyses. Both X-ray and Hirshfeld surface analysis revealed intriguing structure and geometric characteristics, as well as remarkably intramolecular and intermolecular hydrogen bonding. All metal ions, with the exception of palladium one, bonded to two molecules of ligand without deprotonation of the hydroxyl moieties. In addition, 1H NMR studies of the diamagnetic complexes and X-ray analysis of the silver complex revealed the presence of the unprotonated OH. DFT-B3LYP calculations were used to determine the energy-minimized molecular geometric arrangements of the Pd(II), Ag(I), and Cd(II) derivatives. Quantum global reactivities of the complexes were also computed. Antibacterial and molecular docking studies of complexes were carried out to examine the potential applications of derivatives as therapeutic reagents. The Ag(I) complex showed the highest antibacterial inhibition towards the tested bacteria with zone diameter = 21.7, 21.0, 19.3 and 15.7 mm. Molecular docking analysis revealed that the complexes have high binding affinities against the selected receptors (PDB: 1BNA and 5AEP) and demonstrated different DNA binding potencies.

Keywords: coordination complexes; bioactive compounds; antimicrobial compounds

Free keywords: Schiff base complexes; single-crystal X-ray studies; Hirshfeld surface analyses; DFT computation; antibacterial; exploration; molecular docking

Contributing organizations

Ministry reporting: Yes

Reporting Year: 2024

Preliminary JUFO rating: 1