Antitumor and Antibacterial Activity of Ni(II), Cu(II), Ag(I), and Hg(II) Complexes with Ligand Derived from Thiosemicarbazones: Characterization and Theoretical Studies

Heba Alshater; Ahlam I Al-Sulami; Samar A Aly; Ehab M Abdalla; Mohamed A Sakr; Safaa S Hassan

doi:10.3390/molecules28062590

Antitumor and Antibacterial Activity of Ni(II), Cu(II), Ag(I), and Hg(II) Complexes with Ligand Derived from Thiosemicarbazones: Characterization and Theoretical Studies

Molecules. 2023 Mar 13;28(6):2590. doi: 10.3390/molecules28062590.

Authors

Heba Alshater¹, Ahlam I Al-Sulami², Samar A Aly³, Ehab M Abdalla⁴, Mohamed A Sakr⁵, Safaa S Hassan⁶

Affiliations

¹ Department of Forensic Medicine and Clinical Toxicology University Hospital, Menoufia University, Shebin El-Kom 32511, Egypt.
² Department of Chemistry, College of Science, University of Jeddah, Jeddah 21589, Saudi Arabia.
³ Department of Environmental Biotechnology, Genetic Engineering and Biotechnology Research Institute, University of Sadat City, Sadat City 32958, Egypt.
⁴ Chemistry Department, Faculty of Science, New Valley University, Alkharga 72511, Egypt.
⁵ Medical Microbiology and Immunology Department, Faculty of Medicine, Suez University, Suez 41522, Egypt.
⁶ Department of Chemistry, Faculty of Science, Cairo University, Giza 12613, Egypt.

Abstract

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).

Keywords: DFT; antibacterial; antitumor; complexes; molecular docking.

MeSH terms

Anti-Bacterial Agents / chemistry
Anti-Bacterial Agents / pharmacology
Chelating Agents
Coordination Complexes* / chemistry
Copper / chemistry
Copper / pharmacology
Ligands
Mercury* / pharmacology
Molecular Docking Simulation
Nickel / chemistry
Nickel / pharmacology
Thiosemicarbazones* / chemistry
Thiosemicarbazones* / pharmacology

Substances

Ligands
Thiosemicarbazones
Nickel
Coordination Complexes
Anti-Bacterial Agents
Chelating Agents
Mercury
Copper

Grants and funding

This research received no external funding.