Molecular Docking, DFT, MEPs and in Vitro Investigations of Ni(II), Pd(II) and Cu(II) complexes containing thiosemicarbazone moiety

Amrajaa S. Abubakr; Salima A. BenGuzzi; Safaa S. Hassan

doi:10.58916/jhas.v8i3.147

Authors

Amrajaa S. Abubakr Department of Chemistry, University of Ajdabiya, Libya Author
Salima A. BenGuzzi Department of Chemistry, University of Benghazi, Libya Author
Safaa S. Hassan Department of Chemistry, University of Cairo, Egypt Author

DOI:

https://doi.org/10.58916/jhas.v8i3.147

Keywords:

3-Acetylpyridine, Thiosemicarbazone, Microbiological screening, Molecular docking

Abstract

Abstract: Metal complexes of 3-acetylpyridine thiosemicarbazone ligand (3-APT) with Ni(II), Cu(II), and Pd(II) chlorides were screened against bacterial strains Staphylococcus aureus, Bacillus subtilis, Escherichia coli and Pseudomonas aeruginosa. Cytotoxic activities showed that the Pd (II) complex exhibited more effective cytotoxic activity against human breast cancer cell line MCF-7 with (IC₅₀=20.72 μg/ml. The nucleophilic and electrophilic location interactions in the investigated ligand were described using the molecular electrostatic potential (MEPs) map. The density functional theory (DFT) was also carried out. Molecular docking investigation displayed the interactions between the active site amino acids of ribosyltransferase with the studied complexes. Besides, the cytotoxic modes of action by the active chelates with epidermal growth factor receptor tyrosine kinase were studied.

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