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
2016
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Relativistic DFT calculation of NMR chemical shifts for interpreting experimental NMR data
Year: 2016, type:
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Synthesis and NMR study of paramagnetic pyridine-based NAMI-A-type ruthenium complexes
Year: 2016, type: Conference abstract
2015
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Paramagnetic NMR of Ru(III) Metallodrugs
Year: 2015, type: Appeared in Conference without Proceedings
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Paramagnetic NMR of ruthenium drugs
Year: 2015, type: Appeared in Conference without Proceedings
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Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches
Physical Chemistry Chemical Physics, year: 2015, volume: 17, edition: 38, DOI