The electron attachment effect on the structure and properties of -hydroxyaryl Schiff and Mannich bases - the hydrogen/proton transfer processes.

The attachment of electrons is known to significantly influence some chemical and biological processes. The chemical differences between Schiff and Mannich bases are characterized by strong intramolecular hydrogen bonds, resulting from the presence of, respectively, single or double carbon-nitrogen bonds in the chelate rings. Differences are especially visible in the hydrogen transfer processes from molecular (O-H⋯N) to the proton transfer (O⋯H-N) forms.

The hybrid models, containing hydrolytic and electron-driven processes, in theoretical study of oxaliplatin biotransformation.

The results of theoretical simulations of reaction paths for oxaliplatin from pro-drug into its active form responsible for cytostatic effect are presented. The studies based on the quantum-chemical density functional theory approach were performed considering environmental influence resulting from the aquation or electron donation. The hybrid mechanisms: hydrolytic mixed with electron driven were found to be the energetically favourable.

Comparative study of hydrolytic and electron-driven processes in carboplatin biotransformation.

The results of computational simulation of reaction courses mimicking the transformation of carboplatin from pro-drug into its active shape, responsible for cytotoxic effect, are reported. Implementing the density functional theory (DFT) calculations and the supermolecular approach, we explored the pathways representing two disparate models of carboplatin bioactivation: (1) based on paradigm of carboplatin aquation, and (2) based on new hypothesis that transformation is controlled by electron-transfer processes. The calculated geometrical and thermodynamic parameters were used for evaluation of pathways.

Non-empirical quantum chemical studies on electron transfer reactions in trans- and cis-diamminedichloroplatinum(II) complexes.

The search was made for theoretical confirmation of hypothesis that mechanism of cisplatin cytotoxicity is based on dissociative electron transfer (ET) processes. Applying quantum chemical calculations based on supermolecular approach, the reactions mimicking presumed steps of cisplatin activation were evaluated. The electronic structure of model systems: cis- and transplatin with free electrons, hydrated electrons, and water, was studied by using density functional (DFT) within the Huzinaga basis set and GAUSSIAN-09 package.

In silico approach to cisplatin toxicity. Quantum chemical studies on platinum(II)-cysteine systems.

The behaviour of cisplatin in serum, and the drastic differences between the properties of this drug and its trans-isomer were the main motivations for this work. In a search for model "thiol-platin(II)" interactions, the first steps of the following reaction systems were evaluated: (1) cisplatin-thiomethanol; (2) transplatin-thiomethanol; (3) cisplatin-cysteine; and (4) transplatin-cysteine. In each case, calculations for the associative mode of reactions were performed.