title: X-ray structure, solution properties, and biological activity profile of vanadocene(IV) acetylacetonate complex,.
abstract: The structure of [V(eta5-C5H5)2(CH3C(O)CHC(O)CH3)](O3SCF3) (1) (=[VCp2(acac)](O3SCF3)), a dual-function anti-cancer agent with anti-angiogenic and anti-mitotic properties, was determined by single-crystal X-ray diffraction. The geometry is well described as a pseudo-tetrahedral like structure with the centroids of the cyclopentadienyl rings and the two oxygen atoms of the acetylacetonate ring in the ancillary positions of the central vanadium (IV) atom. The bisector of the V(acac) fragment deviates from the C2 axis of the ligand framework by only 4 degrees, compared to a deviation of 7 degrees for the V(acac) fragment in the tetramethylethano-bridged vanadocene acetyl acetonate complex. Crystal data for 1: space group, P2(1)/c; a=7.5544(9) A, b=14.936(2) A, c=16.193(2) A, beta=102.901(2) degrees, V= 1781.0(4) A3; Z=4; R=0.0506 for 2310 reflections with I> 2sigma(I). This report also details the electron paramagnetic resonance, UV/Vis spectroscopy, electrochemical properties and the biological activity profile of this potent anti-cancer agent.
authors.affiliation: Parker Hughes Cancer Center, Department of Chemistry, Parker Hughes Institute, St. Paul, MN 55113, USA.
authors.forename: P
authors.initials: P
authors.lastname: Ghosh
authors.forename: S
authors.initials: S
authors.lastname: Ghosh
authors.forename: C
authors.initials: C
authors.lastname: Navara
authors.forename: R K
authors.initials: RK
authors.lastname: Narla
authors.forename: A
authors.initials: A
authors.lastname: Benyumov
authors.forename: F M
authors.initials: FM
authors.lastname: Uckun
mesh_terms: D020533:Angiogenesis Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D000818:Animals; D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology; D002470:Cell Survival / Q000187:drug effects; D002642:Chick Embryo / Q000187:drug effects; D018360:Crystallography, X-Ray; D004305:Dose-Response Relationship, Drug; D004355:Drug Stability; D005260:Female; D006801:Humans; D006885:Hydroxybutyrates / Q000737:chemistry; D007150:Immunohistochemistry; D008297:Male; D015394:Molecular Structure; D018919:Neovascularization, Physiologic / Q000187:drug effects; D009942:Organometallic Compounds / Q000737:chemistry* / Q000494:pharmacology*; D010422:Pentanones / Q000737:chemistry; D008941:Spindle Apparatus / Q000187:drug effects; D014407:Tumor Cells, Cultured / Q000187:drug effects; D014639:Vanadium / Q000737:chemistry* / Q000494:pharmacology*; D015027:Zebrafish; D015053:Zygote / Q000187:drug effects
chemical_list: D020533:Angiogenesis Inhibitors; D000970:Antineoplastic Agents; D006885:Hydroxybutyrates; D009942:Organometallic Compounds; D010422:Pentanones; C439353:vanadocene(IV) acetylacetonate complex; D014639:Vanadium; C049529:acetyl acetonate