article · Molecules
Scientists have synthesised four new metal complexes containing nickel, copper, silver, and mercury paired with a thiosemicarbazone-derived ligand. Analytical and spectroscopic methods were used to verify the structural composition of each chelate. The compounds were evaluated against bacterial strains and the HepG2 cell line to assess their biological properties, with the nickel complex outperforming the other metal chelates. Theoretical molecular optimization demonstrated that the uncoordinated ligand possessed the highest reactivity, followed in descending order by the mercury, silver, nickel, and copper chelates. In addition, molecular docking simulations were conducted against two specific biological targets, the ribosyltransferase enzyme and the epidermal growth factor receptor tyrosine kinase, to explore how these chemical structures bind to key disease-associated proteins.
Infectious diseases and cancers require the continuous development of novel therapeutic candidates to overcome resistance and treatment limitations. Synthesising and testing metal-based compounds provides new possibilities for targeted therapies. Combining laboratory testing with computational docking helps clarify how prospective molecules interact with critical enzymatic targets, supporting the rational design of future antibacterial and antitumor agents.
This research sits at an early discovery stage, providing fundamental chemical and computational data that could interest pharmaceutical chemists and oncology drug discovery teams. Translating these metal chelates into commercial drugs is far from immediate, as the compounds must first undergo extensive preclinical validation, including broader efficacy assays, pharmacokinetic analysis, and safety evaluations.
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Four new complexes (Ni2+, Cu2+, Ag+, and Hg2+) were prepared from the ligand N-(4-chlorophenyl)-2-(phenylglycyl)hydrazine-1-carbothioamide (H2L). Analytical and spectroscopic techniques were used to clarify the structural composition of the new chelates. In addition, all chelates were tested against bacterial strains and the HepG2 cell line to determine their antiseptic and carcinogenic properties. The Ni(II) complex was preferable to the other chelates. Molecular optimization revealed that H2L had the highest reactivity, followed by Hg-chelate, Ag-chelate, Ni-chelate, and Cu-chelate. Moreover, molecular docking was investigated against two different proteins: the ribosyltransferase enzyme (code: 3GEY) and the EGFR tyrosine kinase receptor (code: 1m17).
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DOI: 10.3390/molecules28062590
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