Anatholy Dimoglo

Greywater reuse is an attractive alternative to sustainable water management, especially in water scarcity situations. This study sought to determine the treatment efficiency of electrochemically produced ferrate(VI) in greywater, assessing ferrate(VI) dose requirements and pH effect. Greywater originating from a restaurant was employed in this research. The treatment efficiency was investigated with regard to the chemical oxygen demand (COD), total organic carbon, turbidity, surfactants, and anions removal. The optimum performance was achieved with 75 mg/L of ferrate(VI) dose at pH 7. The settling characteristics of the treated greywater were also investigated. After treatment, larger particles and zeta potential values closer to zero were observed. Electrochemically produced ferrate(VI) showed promising performance for greywater treatment.

The consideration of the evaporating and condensing molecules’ interaction with the surface layer of nonassociated liquids made it possible to find an equation for relations between the saturated vapor pressure P, from one side, and surface tension, critical temperature, and molar volume of the liquids, from the other side. This equation takes into account the influence of intramolecular conformational transitions of evaporating molecules on the quantity of their energy barrier. There are two types of the condensation process for the nonassociated liquids: soft and hard molecular condensation. For some vapor molecules the surface layer of the liquids behaves as an impenetrable elastic film. In the case of evaporating molecules, their one‐particle potential barrier caused by the surface molecules vibration is essentially higher for the conformationally flexible molecules than that for rigid ones.

Abstract: Structure-activity relationships study was performed for a few series of cyclooxygenase-2 (COX-2) inhibitors by using the Electronic-Topological Method combined with Neural Networks (ETM-NN). Specific molecular fragments were found for active compounds (activity features) from both series by the ETM application. After this, a system of prognosis was developed as the result of training Kohonens selforganizing maps (SOM) by the fragments. From the detailed analysis of all compounds under study, requirements necessary for a compound to be COX-2 inhibitor were formulated. The analysis showed that any requirements violation for a molecule resulted in a considerable decrease or even complete loss of its activity. The found activity features identified correctly different marketed drugs and new compounds that had passed pre-clinical and clinical trials; this fact confirms the workability of the system developed for the COX-2 inhibitory activity prediction.

Structure-activity relationships (SAR) are studied in the series of 4,4- disubstituted piperidine morphinomimetics (42 compounds) by means of the Electronic-Topological Method (ETM). In the frameworks of this approach, its input data were taken as the results of conformational and quantum-mechanical calculations. These calculations had been carried out for all compounds from the series under study, taking into account their neutral and protonated by the nitrogen of piperidine cycle forms. The ETM application resulted in a set of pharmacophores and anti-pharmacophores, which formed a basis of a system used to predict analgesic activity. First of all, the system was tested on known analgesics. Testing has shown a good agreement with the experimental data. Then, the system was applied to a few compounds with similar structures but unknown activity. The results of the study could be used for computer screening and design of novel compounds with analgesics properties as new potential drugs.