• Interpreting the paramagnetic NMR spectra of potential Ru(III) metallodrugs: synergy between experiment and relativistic DFT calculations 

      Novotný, Jan; Sojka, Martin; Komorovsky, Stanislav; Nečas, Marek; Marek, Radek (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-06-16)
      Ruthenium-based compounds are potential candidates for use as anticancer metallodrugs. The central ruthenium atom can be in the oxidation state +2 (e.g., RAPTA, RAED) or +3 (e.g., NAMI, KP). In this study we focus on paramagnetic NAMI analogs of a general structure [4-R-pyH]+ <i>trans</i>-[Ru<sup>III</sup>Cl<sub>4</sub>(DMSO)(4-R-py)]<sup>−</sup>, where 4-R-py stands for a 4-substituted pyridine. ...
    • Supramolecular coronation of platinum(II) complexes by macrocycles: Structure, relativistic DFT calculations, and biological effects 

      Sojka, Martin; Chyba, Jan; Paul, Shib Shankar; Wawrocka, Karolina; Honigova, Katerina; Cuyacot, Ben Joseph R.; Castro, Abril C.; Vaculovic, Tomas; Marek, Jaromir; Repisky, Michal; Masarik, Michal; Novotny, Jan; Marek, Radek (Journal article; Tidsskriftartikkel; Peer reviewed, 2021-11-05)
      Platinum-based anticancer drugs are actively developed utilizing lipophilic ligands or drug carriers for the efficient penetration of biomembranes, reduction of side effects, and tumor targeting. We report the development of a supramolecular host–guest system built on cationic platinum(II) compounds bearing ligands anchored in the cavity of the macrocyclic host. The host–guest binding and hydrolysis ...