Molecular Docking, DFT, MEPs and in Vitro Investigations of Ni(II), Pd(II) and Cu(II) complexes containing thiosemicarbazone moiety
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.
Keywords:
3-Acetylpyridine
Thiosemicarbazone
Microbiological screening
Molecular docking
How to Cite
Amrajaa S. Abubakr, Salima A. BenGuzzi, & Safaa S. Hassan. (2023). Molecular Docking, DFT, MEPs and in Vitro Investigations of Ni(II), Pd(II) and Cu(II) complexes containing thiosemicarbazone moiety. Bani Waleed University Journal of Humanities and Applied Sciences, 8(3), 133-147. https://doi.org/10.58916/jhas.v8i3.147
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