Liver, breast and colon anticancer, DNA binding and antimigration investigation of mono- and binuclear metal complexes with theoretical studies

Four new complexes of [VO(H₂L)(H₂O)(SO₄)]EtOH (C1), [Co(HL)(NO₃)] (C2), [Zn(H₂L)(HL)]Cl.H₂O (C3), and [Zn₂(H₂L)(SO₄)₂]2H₂O (C4) of [N-phenyl-2-(phenylglycyl)hydrazine-1-carbothioamide] (H₂L) have been synthesized and characterized by various techniques. All metal complexes are mononuclear in nature except [Zn₂(H₂L)(SO₄)₂]2H₂O (C4) complex is binuclear, and the chemical formulas of the complexes are (1:1 of C1 and C2), (1:2 of C3) and (2:1 of C4) (M:L). DFT calculation is performed and supports the expected structures. The compounds were tested against different types of positive and negative bacteria and also against three distinct human cancer cell lines: liver (HepG-2), breast (MCF-7) and colon (HCT-116). [VO(H₂L)(H₂O)SO₄]EtOH (C1) is regarded as the most effective and potent antibacterial agent since the results indicated that it has the highest inhibition zone, even greater than that of the conventional antibiotic. Additionally, that vanadyl complex exhibited the highest anti-inflammatory effect and the greatest anticancer activity against the three tested cell lines. All compounds exhibited anticancer activity against the examined cell lines in the following order: C1 > C2 > C4 > C3 > H₂L. The high affinity of the vanadyl complex to DNA interaction was confirmed through the electrophoresis technique. The wound healing test revealed that the HepG-2 cell migration was inhibited when treated with VO(II) complex. According to a molecular docking study, the ligand and complexes revealed fascinating interactions with amino acid residues in the binding site of the EGFR tyrosine kinase receptor (PDB Code: 1M17).