Project information
Struktura a vlastnosti paramagnetických komplexů ruthenia pro návrh nových protirakovinných léčiv
(PARAMAG)
- Project Identification
- GA15-09381S
- Project Period
- 1/2015 - 12/2017
- Investor / Pogramme / Project type
-
Czech Science Foundation
- Standard Projects
- MU Faculty or unit
- Central European Institute of Technology
- Keywords
- metallodrug; carrier; cavitand; ruthenium; paramagnetic; NMR spectroscopy; in silico; design; binding constant
We propose to study novel candidates for ruthenium anticancer drugs based on ruthenium complexes protected by cucurbit[n]uril and bambus[n]uril cavitands. The ruthenium compounds will be synthesized and combined with cavitands in supramolecular complexes. They will be fully characterized by experimental NMR techniques and investigated by methods of computational chemistry, which will be explored and developed for the open-shell systems. The ultimate results of the project should lead, in order of their importance, to the new potential candidates for anticancer drugs, novel interpretation approaches for the NMR data of paramagnetic supramolecular systems, and the knowledge base portfolio in targeted drug design.
Publications
Total number of publications: 15
2019
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Locked and Loaded: Ruthenium(II)-Capped Cucurbit[n]uril-Based Rotaxanes with Antimetastatic Properties
Inorganic Chemistry, year: 2019, volume: 58, edition: 16, DOI
2018
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Hyperfine Effects in Ligand NMR: Paramagnetic Ru(III) Complexes with 3-Substituted Pyridines
Inorganic Chemistry, year: 2018, volume: 57, edition: 2, DOI
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Interplay of Through-Bond Hyperfine and Substituent Effects on the NMR Chemical Shifts in Ru(III) Complexes
Inorganic Chemistry, year: 2018, volume: 57, edition: 15, DOI
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Through-Space Paramagnetic NMR Effects in Host-Guest Complexes: Potential Ruthenium(III) Metallodrugs with Macrocyclic Carriers
Inorganic Chemistry, year: 2018, volume: 57, edition: 15, DOI
2017
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Determination of the orbital and paramagnetic contributions to the 1H and 13C NMR chemical shifts of ruthenium(III) complexes
Year: 2017, type: Appeared in Conference without Proceedings
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Linking the Character of the Metal-Ligand Bond to the Ligand NMR Shielding in Transition-Metal Complexes: NMR Contributions from Spin-Orbit Coupling
Journal of Chemical Theory and Computation, year: 2017, volume: 13, edition: 8, DOI
2016
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Can we interpret NMR spectra of paramagnetic systems? Some hints for Ru(III) complexes
Year: 2016, type:
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High-Frequency C-13 and Si-29 NMR Chemical Shifts in Diamagnetic Low-Valence Compounds of TI-I and Pb-II: Decisive Role of Relativistic Effects
Inorganic Chemistry, year: 2016, volume: 55, edition: 4, DOI
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High-Frequency H-1 NMR Chemical Shifts of Sn-II and Pb-II Hydrides Induced by Relativistic Effects: Quest for Pb-II Hydrides
Inorganic Chemistry, year: 2016, volume: 55, edition: 20, DOI
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Interpreting the paramagnetic NMR spectra of potential Ru(III) metallodrugs: Synergy between experiment and relativistic DFT calculations
Journal of the American Chemical Society, year: 2016, volume: 138, edition: 27, DOI