Treatment of substitution and rearrangement mechanisms of transition metal complexes with quantum chemical methods

FP Rotzinger - Chemical reviews, 2005 - ACS Publications
The detailed understanding of chemical reactions still represents a major challenge for
experimental as well as theoretical chemists. The enormous progress in both hard-and …

Modeling anticancer drug–DNA interactions via mixed QM/MM molecular dynamics simulations

K Spiegel, A Magistrato - Organic & biomolecular chemistry, 2006 - pubs.rsc.org
The development of anticancer drugs started over four decades ago, with the serendipitous
discovery of the antitumor activity of cisplatin and its successful use in the treatment of …

Thermodynamic and kinetic studies on reactions of Pt (II) complexes with biologically relevant nucleophiles

N Summa, W Schiessl, R Puchta… - Inorganic …, 2006 - ACS Publications
The effect of different N− N spectator ligands on the reactivity of platinum (II) complexes was
investigated by studying the water lability of [Pt (diaminocyclohexane)(H2O) 2] 2+(Pt …

Cisplatin interaction with cysteine and methionine, a theoretical DFT study

T Zimmermann, M Zeizinger, JV Burda - Journal of inorganic biochemistry, 2005 - Elsevier
Interactions of hydrated cisplatin complexes with sulphur-containing amino acids cysteine
and methionine were explored. The square-planar cis-[Pt (NH3) 2 (H2O) X]+ complexes …

Hydration process as an activation of trans‐ and cisplatin complexes in anticancer treatment. DFT and ab initio computational study of thermodynamic and kinetic …

JV Burda, M Zeizinger… - Journal of computational …, 2005 - Wiley Online Library
The thermodynamic and kinetic aspects of hydration reactions of cis‐/transplatin were
explored. The polarizable continuum model was used for estimation of solvent effects. Using …

Interaction of 5-fluorouracil anticancer drug with nucleobases: insight from DFT, TD-DFT, and AIM calculations

M Rezaei-Sameti, Z Iraji Borojeni - Journal of Biomolecular …, 2023 - Taylor & Francis
In this study, the interaction of 5-fluorouracil (5FU) drug with adenine (A), guanine (G),
cytosine (C), uracil (U), and thymine (T) nucleobases of DNA and RNA are surveyed at the …

Cisplatin binding to biological ligands revealed at the encounter complex level by IR action spectroscopy

D Corinti, C Coletti, N Re, B Chiavarino… - … A European Journal, 2016 - Wiley Online Library
Abstract Cisplatin [cis‐diamminedichloroplatinum (II)] was the first platinum‐based
antineoplastic agent and is still a cornerstone for the treatment of various solid tumors …

Synthesis, characterization, DFT studies and DNA binding of mixed platinum (II) complexes containing quinoxaline and 1, 2-dithiolate ligands

CA Mitsopoulou, CE Dagas, C Makedonas - Journal of Inorganic …, 2008 - Elsevier
The complexes Pt (pq) Cl2 (1) and Pt (pq)(bdt)(2)(where pq= 2-(2′ pyridyl) quinoxaline and
bdt= benzene-1, 2-dithiolate) have been synthesized and fully characterized by UV–visible …

Characterization and DNA interaction of the Pt (II)(pq)(bdt) complex: a theoretical and experimental research

CA Mitsopoulou, CE Dagas, C Makedonas - Inorganica Chimica Acta, 2008 - Elsevier
A mononuclear complex Pt (pq)(bdt)(1)(where pq= 2-(2′ pyridyl) quinoxaline and bdt=
benzene-1, 2-dithiolate) has been prepared and characterized by NMR spectroscopy, ES …

Monte Carlo simulation of cisplatin molecule in aqueous solution

JF Lopes, VS de A. Menezes, HA Duarte… - The Journal of …, 2006 - ACS Publications
The Lennard-Jones (12− 6) parameters were obtained for all atoms of cisplatin molecule
using the ab initio quantum mechanical potential energy surface for the water− cisplatin …