A mononuclear Cu(II) complex with 5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine: Synthesis, crystal structure, DNA- and BSA-binding, molecular modeling, and anticancer activity against MCF-7, A-549, and HT-29 cell lines

作者：Anjomshoa Marzieh; Hadadzadeh Hassan^*; Torkzadeh Mahani Masoud; Fatemi Seyed Jamilaldin; Adeli Sardou Mahboubeh; Rudbari Hadi Amiri; Nardo Viviana Mollica

来源：European Journal of Medicinal Chemistry, 2015, 96: 66-82.

DOI：10.1016/j.ejmech.2015.04.020

• Cancer cells
• Cu(II) complex
• DNA-binding
• BSA-binding
• Molecular modeling
• Cytotmdcity

The copper(II) complex of 1,2,4-triazine derivatives, [Cu(dppt)(2)(H2O)](PF6)(2) (dppt is 5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine), has been synthesized and fully characterized by spectroscopic methods and single crystal X-ray diffraction. The in vitro DNA binding studies of the complex have been investigated by several methods. The results showed that the complex intercalates into the base pairs of DNA. The complex also indicated good binding propensity to BSA. The results of molecular docking and molecular dynamic simulation methods confirm the experimental results. Finally, the in vitro cytotoxicity indicate that the complex has excellent anticancer activity against the three human carcinoma cell lines, MCF-7, A-549, and HT-29, with IC50 values of 9.8, 7.80, and 4.50 mu M, respectively. The microscopic analyses of the cancer cells demonstrate that the Cu(II) complex apparently induced apoptosis.

• 出版日期2015-5-26