Identification of Novel Nitrosative Stress Inhibitors through Virtual Screening and Experimental Evaluation.

Nitrosative and oxidative stress, associated with the generation of excessive reactive nitrogen and oxygen radical species respectively, are thought to contribute to protein misfolding diseases which represent a group of neurodegenerative disorders that are characterized by protein aggregation and plaque formation. Curcumin, a polyphenolic compound, possesses diverse anti-inflammatory, antitumor, and antioxidant properties. Several studies have revealed that curcumin can reduce the oxidative/nitrosative stress and thereby decrease the neuronal attrition.

Prediction of partial molar volumes of amino acids and small peptides: counting atoms versus topological indices.

Experimental data of partial molar volumes of amino acids and small peptides were compiled from several publications and enabled us to perform a predicative analysis based on quantitative structure-property relationships (QSPR). Based on the simplest level of the descriptors, the new method has high accuracy and was found to be more reliable when compared to the latter QSPR method based on topological indexes. Incorporation of isoelectric pH and 3-D solvent-accessible surface area parameters increased the predictability of the equation to a small extent.

Aromatic stabilization energy calculations for the antiaromatic fluorenyl cation. Issues in the choice of reference systems for positively charged species.

Aromatic stabilization energy (ASE) calculations for the fluorenyl cation show substantial destabilization in comparison to suitable reference systems (16.3 +/- 1.6 kcal/mol), supporting its categorization as an antiaromatic species.

Molecular Structure Parameters and Predictions of Enthalpies of Formation for Catacondensed and Pericondensed Polycyclic Aromatic Hydrocarbons.

Simple procedures that combine calculated ab initio theoretical energies with empirical structural parameters to correlate experimental enthalpies of formation for polycyclic aromatic hydrocarbons are evaluated for predictive potential. The analyzed data set consists of every benzenoid PAH with an experimentally determined DeltaH(f) degrees (g), i.e.