Conformational Preference and Spectroscopical Characteristics of the Active Pharmaceutical Ingredient Levetiracetam.

The analysis of the possible conformers and the conformational change between solid and liquid states of a particular drug molecule are mandatory not only for describing reliably its spectroscopical properties but also for understanding the interaction with the receptor and its mechanism of action. Therefore, here we investigated the free-energy conformational landscape of levetiracetam (LEV) in gas phase as well as in water and ethanol, aiming to describe the 3-dimensional structure and energetic stability of its conformers. Twenty-two unique conformers were identified, and their energetic stability was determined at density functional theory B3LYP/6-31+G(2d,2p) level of theory.

Conformational landscape and low lying excited states of imatinib.

The conformational changes of imatinib (IMT) are crucial for understanding the ligand-receptor interaction and its mechanism of action [Agofonov et al. (2014) Nature Struct Mol Biol 21:848-853]. Therefore, here we investigated the free energy conformational landscape of the free IMT base, aiming to describe the three-dimensional structures and energetic stability of its conformers.

[Ergonomic study of neuropsychic impairment in relation to health status in printing occupations].

The exertion and risk factors in relation with the state of health, with the psychophysiological reactivity and with the adaptation and fatigue symptomatology were studied by means of complex psychological, psychophysiological, medical) methods in two professional groups that perform an activity implying important mental and sensorial components: monotasterers and correctors, from three polygraphic enterprises and two publishing houses, totalling 167 subjects (74 monotasterers and 93 correctors). The ergonomic work analysis demonstrated that the exertion and risk factors are conditioned both by the contents of work and by the working environment. The occupational exertion is more complex in monotasterers (mental, sensorial and physical) and predominantly sensorial (visual) in correctors.