title: 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.
abstract: 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 μM, respectively. The microscopic analyses of the cancer cells demonstrate that the Cu(II) complex apparently induced apoptosis.
authors: Department of Chemistry, Shahid Bahonar University of Kerman, Kerman 76169-133, Iran.
authors: Marzieh
authors: M
authors: Anjomshoa
authors: Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111, Iran. Electronic address: hadad@cc.iut.ac.ir.
authors: Hassan
authors: H
authors: Hadadzadeh
authors: Department of Biotechnology, Institute of Science, High Technology & Environmental Science, Graduate University of Advance Technology, Kerman, Iran. Electronic address: m.torkzadeh@kgut.ac.ir.
authors: Masoud
authors: M
authors: Torkzadeh-Mahani
authors: Department of Chemistry, Shahid Bahonar University of Kerman, Kerman 76169-133, Iran.
authors: Seyed Jamilaldin
authors: SJ
authors: Fatemi
authors: Department of Biotechnology, Institute of Science, High Technology & Environmental Science, Graduate University of Advance Technology, Kerman, Iran.
authors: Mahboubeh
authors: M
authors: Adeli-Sardou
authors: Faculty of Chemistry, University of Isfahan, Isfahan 81746-73441, Iran.
authors: Hadi Amiri
authors: HA
authors: Rudbari
authors: Università degli Studi di Messina, dip. Scienze Chimiche, Viale Ferdinando S. d'Alcontres, 98166 Messina, Italy.
authors: Viviana Mollica
authors: VM
authors: Nardo
mesh_terms: D000818:Animals; D000970:Antineoplastic Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D017209:Apoptosis / Q000187:drug effects; D001665:Binding Sites / Q000187:drug effects; D002417:Cattle; D045744:Cell Line, Tumor; D049109:Cell Proliferation / Q000187:drug effects; D056831:Coordination Complexes / Q000737:chemistry / Q000494:pharmacology*; D003300:Copper / Q000737:chemistry / Q000494:pharmacology*; D018360:Crystallography, X-Ray; D004247:DNA / Q000737:chemistry*; D004305:Dose-Response Relationship, Drug; D004354:Drug Screening Assays, Antitumor; D019073:HT29 Cells; D006801:Humans; D061986:MCF-7 Cells; D008958:Models, Molecular; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D012710:Serum Albumin, Bovine / Q000737:chemistry*; D013329:Structure-Activity Relationship
chemical_list: D000970:Antineoplastic Agents; D056831:Coordination Complexes; D009942:Organometallic Compounds; C000604899:aquabis(5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine)copper(II); D012710:Serum Albumin, Bovine; D003300:Copper; D004247:DNA
keywords: BSA-binding; Cancer cells; Cu(II) complex; Cytotoxicity; DNA-binding; Molecular modeling