Covalent binding of xenobiotic compounds to endogenous biomolecular sites, e.g. protein residues, leads to potentially irreversible toxic effects such as enhanced acute toxicity or skin sensitization [1]. This mechanistic knowledge provides the basis for the in silico prediction of these toxicities, as required by the EU REACH legislation and the EU Cosmetics Directive. A general toxicity predi...

background: patients with bleeding disorders are frequently infected with hepatitis c virus (hcv). there are few reports on the effect of standard interferon in these patients and no published report on pegylated interferon. the aim of this study was to compare pegylated interferon alpha-2a and standard interferon alpha with ribavirin in patients with bleeding disorders and chronic hcv infectio...

Assessing the molecular mechanism of a chemical-biological interaction and bonding stands as the ultimate goal of any modern quantitative structure-activity relationship (QSAR) study. To this end the present work employs the main chemical reactivity structural descriptors (electronegativity, chemical hardness, chemical power, electrophilicity) to unfold the variational QSAR though their min-max...

The density functional theory (DFT) method combined with B3LYP and B3PW91 hybrid were utilized for geometrical optimization, vibrational frequencies electronic spectral study. levels of the time dependent-DFT 6–311+G(d, p) basis set have been used to determine highest occupied molecular orbital (HOMO) – lowest unoccupied (LUMO) energies, absorption wavelengths, properties (total energy gap) 4-(...

This paper is a part of study on reactivity descriptors in vacuum gas oil hydrotreatment (VGO HDT). It aims to understand the differences feeds various process origins and corresponding hydrotreated effluents molecular level. Four different oils were over sulfided NiMo/Al2O3 catalyst at wide range temperatures residence times order collect HDT broad hydrodenitrogenation (HDN) conversions. Vacuu...

Abstract The electron‐donating and ‐accepting power of organic substituents is an important parameter affecting many properties parent molecules, most notably their reactivity p K a ionisable groups. These substituent are described by Hammett σ constants obtained measuring ionization substituted benzoic acids. Although values the have been measured for common functional groups, data not availab...

Popular computational catalyst design strategies rely on the identification of reactivity descriptors, which can be used along with Brønsted−Evans−Polanyi (BEP) and scaling relations as input to a microkinetic model (MKM) make predictions for activity or selectivity trends. The main benefit this approach is related inherent dimensionality reduction large material space just few descriptors. Con...

The acid-base properties of zeolites with group 5 transition metal framework sites are investigated, and a first step into the understanding of their acid/base and redox properties is undertaken using DFT reactivity descriptors. It is evidenced, using sodalite as model system, that zeolites with vanadium framework sites are more nucleophilic than zeolites with niobium and tantalum framework sit...