Publications de Christian Gossens

Binding of Organometallic Ruthenium(II) Anticancer Compounds to Nucleobases: A Computational Study

Ursula Röthlisberger, Ivano Tavernelli, Christian Gossens

The reaction of the anticancer compound (eta(6)-benzene)Ru(en)(OH2) (1) toward the nucleobases guanine, adenine, and cytosine is studied computationally using DFT/BP86 calculations. The aqua leaving group of such compounds is known to undergo ligand ...

2009

DNA structural distortions induced by ruthenium-arene anticancer compounds

Ursula Röthlisberger, Ivano Tavernelli, Christian Gossens

2008

pKa Estimation of Ruthenium(II)-Arene PTA Complexes and their Hydrolysis Products via a DFT/Continuum Electrostatics Approach

Paul Joseph Dyson, Ursula Röthlisberger, Antoine Dorcier, Christian Gossens

A combined d. functional theory/continuum electrostatics approach was used to est. the pKa values of metal-based compds. and their hydrolysis products. Specifically, the protonation states and abs. pKa values of [M(h6-arene)(X)(Y)(pta)]n+ (M = Ru or Os; ar ...

2007

In silico DNA-binding and rational design of ruthenium-arene anticancer drugs

Christian Gossens

Organometallic ruthenium(II)-arene (RA) antitumour compounds of the general type [Ru(II)(η6-arene)(X)2(pta)], RA-pta, and [Ru(II)(η6-arene)X(en)], RA-en, (X=leaving group; pta=1,3,5-triaza-7-phosphaadamantane, en=ethylenediamine) have been investigated com ...

EPFL2007

NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations

Ursula Röthlisberger, Christian Gossens

2007

Structural and energetic properties of organometallic ruthenium(II) diamine anticancer compounds and their interaction with nucleobases

Ursula Röthlisberger, Ivano Tavernelli, Christian Gossens

2007

Influence of Hydrogen-Bonding Substituents on the Cytotoxicity of RAPTA Compounds

Sébastien Rochat, Paul Joseph Dyson, Ursula Röthlisberger, Ivano Tavernelli, Antoine Dorcier, Christian Gossens, Claudine Scolaro, Gianni Sava

A new series of organometallic ruthenium(II)-arene compounds of the type RuCl2(η6-arene)(phosphine) (phosphine = 1,3,5-triaza-7-phosphaadamantane, PTA, and 3,7-diacetly-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane, DAPTA) with different ...

2006

Mechanism of the bleomycin suicide: A Car-Parrinello molecular dynamics investigation

Ursula Röthlisberger, Christian Gossens

2006

Rational design of organo-ruthenium anticancer compounds

Ursula Röthlisberger, Ivano Tavernelli, Christian Gossens

Organometallic ruthenium(II)-arene complexes are currently attracting increasing interest as anticancer compds. with the potential to overcome drawbacks of traditional drugs like cisplatin with respect to resistance, selectivity, and toxicity. Rational des ...

2005

Binding of Organometallic Ruthenium(II) and Osmium(II) Complexes to an Oligonucleotide: A Combined Mass Spectrometric and Theoretical Study

Rosario Scopelliti, Paul Joseph Dyson, Ursula Röthlisberger, Ivano Tavernelli, Antoine Dorcier, Christian Gossens

Ru(II) and Os(II) p-cymene dichloride complexes with either a pta (1,3,5-triaza-7-phosphatricyclo[3.3.1.1]decane) or [pta-Me]Cl ligand which exhibit anticancer activity were prepd. and characterized by 1H and 31P NMR spectroscopy and mass spectrometry. Thr ...

2005

Binding of organoruthenium anticancer drugs to DNA

Ursula Röthlisberger, Ivano Tavernelli, Christian Gossens

Organoruthenium compds. have emerged as promising novel anticancer agents but very little is known about their mol. mechanism of action. Here, we present classical and mixed QM/MM first-principles MD simulations of two ruthenium(II) compds. and their bindi ...

2005