Structural and Electronic Factors Influencing the Selective Inhibition of COX-2.

Structural and electronic factors influencing the inhibition of cyclooxygenase-1 and -2 (COX-1/COX-2) were studied by means of Electronic-Topological Method combined with Neural Networks (ETM-NN), molecular docking and Density Functional Theory (DFT). A series of structurally diverse compounds containing 209 molecules were classified in accordance with their inhibiting properties, as selectively inhibiting and non-selectively inhibiting COX-2 receptor agents (110 and 99 molecules, correspondingly). The results obtained from the ETM-NN calculations gave us possibility of selecting those pharmacophoric molecular fragments, which allow for the search of new selective inhibitors of COX-2 with high probability of realization.

The study of dual COX-2/5-LOX inhibitors by using electronic-topological approach based on data on the ligand-receptor interactions.

Structural and electronic factors influencing selective inhibition of cyclooxygenase-2 and 5-lipoxygenase (COX-2/5-LOX) were studied by using Electronic-Topological Method combined with Neural Networks (ETM-NN), molecular docking, and Density Functional Theory (DFT) in a large set of molecules. The results of the ETM-NN calculations allowed for the selection of pharmacophoric molecular fragments, which could be taken as a basis for a system capable of predicting the COX-2/5-LOX inhibitory activity. For the more effective extraction of the pharmacophoric molecular fragments, docking of molecules into the active sites of the two enzymes was carried out to get data on the ligand-receptor interaction.

Cardiovascular complications secondary to Graves' disease: a prospective study from Ukraine.

Background: Graves' disease (GD) is a common cause of hyperthyroidism resulting in development of thyrotoxic heart disease (THD).

Objectives: to assess cardiovascular disorders and health related quality of life (HRQoL) in patients with THD secondary to GD.

Patients And Methods: All patients diagnosed with THD secondary to GD between January 2011 and December 2013 were eligible for this study.

Electronic-topological and neural network approaches to the structure- antimycobacterial activity relationships study on hydrazones derivatives.

That the implementation of Electronic-Topological Method and a variant of Feed Forward Neural Network (FFNN) called as the Associative Neural Network are applied to the compounds of Hydrazones derivatives have been employed in order to construct model which can be used in the prediction of antituberculosis activity. The supervised learning has been performed using (ASNN) and categorized correctly 84.4% of them, namely, 38 out of 45.

[Adrenal cortical carcinoma: an autopsy case].

In the review are available literature data about different types of adrenal cortical carcinomas. The case described for the first time diagnosed incidentaloma in an 86-year-old man has been characterized. This observation is valuable because of the rarity of pathology and the difficulties of clinical diagnostics.