Synthesis, spectroscopic and crystal structure of nickel(II) complex of thiosemicarbazone basedSchiff base: Antimicrobial, anticancer and molecular docking studies

Abstract

A new thiosemicarbazone based ligand synthesized by the facile condensation reaction of 3-ethoxy salicylaldehyde and 4-phenylthiosemicarbazide. Ni(II) complex prepared by the further reaction of thiosemicarbazoneligand with bis(triphenylphosphine)nickel(II) dichloride and formed complex has the chemical formula of [Ni(PPh3)(L)].1H NMR, FT-IR, UV–Visible and single crystal X-ray diffraction techniques were used to characterize the ligand and Ni(II) complex. The findings indicated that the proposed structural framework of Ni(II) complex is distorted tetrahedral geometry.Antibacterial activities of ligand and Ni(II) complex validated against three different bacteria such as Staphylococci aureus (S. aureus), Pseudomonas aeruginosa (P. aeruginosa)and Escherichia coli (E. coli) by agar well diffusion method. The results revealed that Ni(II) complex has better antibacterial activities than the ligand. The in vitro cytotoxic activities of the ligand and Ni(II) complex were studied on human breast cancer cell lines (MCF-7) by MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) assay.The result showed that ligand and Ni(II) complexes possess significant anticancer ability against the MCF-7 cancer cell lines. Molecular docking of testing compounds with Human Serum Albumin(HSA) and Deoxy ribonucleic acid(DNA) was investigated.The obtained atomic contact energy (ACE)values suggested that Ni(II) complex had a better interacting ability with HSA and DNA molecules than ligand. Based on the molecular docking results, the prepared compounds can interact with DNA through a minor groove mode. The overall results suggested that, the prepared Ni(II) complex would be act as potent anticancer agent with significant targeting efficacy.