title: A mononuclear zinc(II) complex with piroxicam: crystal structure, DNA- and BSA-binding studies; in vitro cell cytotoxicity and molecular modeling of oxicam complexes.
abstract: A new mononuclear Zn(II) complex, trans-[Zn(Pir)2(DMSO)2], where Pir(-) is 4-hydroxy-2-methyl-N-2-pyridyl-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide (piroxicam), has been synthesized and characterized. The crystal structure of the complex was obtained by the single crystal X-ray diffraction technique. The interaction of the complex with DNA and BSA was investigated. The complex interacts with FS-DNA by two binding modes, viz., electrostatic and groove binding (major and minor). The microenvironment and the secondary structure of BSA are changed in the presence of the complex. The anticancer effects of the seven complexes of oxicam family were also determined on the human K562 cell lines and the results showed reasonable cytotoxicities. The interactions of the oxicam complexes with BSA and DNA were modeled by molecular docking and molecular dynamic simulation methods.
authors.affiliation: Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111, Iran.
authors.forename: Zahra
authors.initials: Z
authors.lastname: Jannesari
authors.affiliation: Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111, Iran. Electronic address: hadad@cc.iut.ac.ir.
authors.forename: Hassan
authors.initials: H
authors.lastname: Hadadzadeh
authors.affiliation: Department of Immunology, School of Medicine, Shiraz University of Medical Sciences, Shiraz, Iran.
authors.forename: Zahra
authors.initials: Z
authors.lastname: Amirghofran
authors.affiliation: Department of Chemistry, University of Otago, P.O. Box 56, Dunedin 9054, New Zealand.
authors.forename: Jim
authors.initials: J
authors.lastname: Simpson
authors.affiliation: Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111, Iran.
authors.forename: Taghi
authors.initials: T
authors.lastname: Khayamian
authors.affiliation: Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111, Iran.
authors.forename: Batool
authors.initials: B
authors.lastname: Maleki
mesh_terms: D000818:Animals; D001665:Binding Sites; D001667:Binding, Competitive; D002417:Cattle; D056831:Coordination Complexes / Q000737:chemistry* / Q000378:metabolism / Q000633:toxicity*; D018360:Crystallography, X-Ray; D004247:DNA / Q000378:metabolism*; D004121:Dimethyl Sulfoxide / Q000737:chemistry; D004583:Electrons; D004735:Energy Transfer; D006801:Humans; D020128:Inhibitory Concentration 50; D020014:K562 Cells; D007700:Kinetics; D008958:Models, Molecular; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D010894:Piroxicam / Q000737:chemistry / Q000378:metabolism / Q000633:toxicity*; D011485:Protein Binding; D012710:Serum Albumin, Bovine / Q000378:metabolism*; D013050:Spectrometry, Fluorescence; D013056:Spectrophotometry, Ultraviolet; D014364:Tryptophan / Q000378:metabolism; D015032:Zinc / Q000494:pharmacology*
chemical_list: D056831:Coordination Complexes; D010894:Piroxicam; D012710:Serum Albumin, Bovine; D014364:Tryptophan; D004247:DNA; D015032:Zinc; D004121:Dimethyl Sulfoxide
keywords: BSA; Cytotoxicity; DNA; Molecular modeling; Oxicam; Piroxicam complex