title: Prediction of195Pt NMR of photoactivable diazido- and azine-Pt(IV) anticancer agents by DFT computational protocols.
abstract: 195Pt NMR chemical shifts for a series of large-sized photoactivable anticancer diazido-Pt(IV), homopiperizine-Pt(IV) and multifunctional azine-Pt(IV) complexes hardly to be probed experimentally and by sophisticated four-component and two-component relativistic calculations are predicted with high accuracy by density functional theory computational protocols. The calculated195Pt NMR chemical shifts constitute a crucial descriptor for making highly predictive one-parameter quantitative structure activity relationships models that help in designing photoactivable Pt(IV)-based antitumor agents with high cytotoxicity and selectivity. Copyright © 2016 John Wiley & Sons, Ltd.
authors.affiliation: Laboratory of Inorganic and General Chemistry, Department of Chemistry, University of Ioannina, Ioannina, Greece.
authors.forename: Athanassios C
authors.initials: AC
authors.lastname: Tsipis
authors.affiliation: Laboratory of Inorganic and General Chemistry, Department of Chemistry, University of Ioannina, Ioannina, Greece.
authors.forename: Ioannis N
authors.initials: IN
authors.lastname: Karapetsas
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry*; D001386:Azides / Q000737:chemistry*; D056831:Coordination Complexes / Q000737:chemistry*; D008027:Light; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008958:Models, Molecular; D015394:Molecular Structure; D055668:Photochemical Processes; D010879:Piperazines / Q000737:chemistry*; D010984:Platinum
chemical_list: D000970:Antineoplastic Agents; D001386:Azides; D056831:Coordination Complexes; D010879:Piperazines; D010984:Platinum
keywords: 195Pt NMR; DFT; QSAR; photoactivable anticancer azine-Pt(IV) complexes; photoactivable anticancer diazido-Pt(IV) complexes