Toxicity, mutagenicity and stability assessment of simply produced electrolyzed water as a wound healing agent in vitro.

Over the last decade, electrolyzed water (EW) produced by salt and tap water has gained importance due to its antimicrobial effects. Regarding to chlorine-based compounds, EW also used in post-harvest safety of food processing and sterilization of surfaces. The latest studies suggested that EW might act as wound healing agent due to anti-infective and cell proliferative properties. In this study, we evaluated acute contact cytotoxicity in L929 mice fibroblast cells and wound healing activity of EWs in vitro. In addition, mutagenic activity was evaluated by Ames test with and without metabolic activation by S9 fraction and the stability profile of freshly prepared EWs has been followed up. According to the results, strong acid (StAEW) and mixed EW (MEW) showed dose-dependent cytotoxicity due to possible high HOCl concentration, while slightly acidic and catholyte EW (CEW) were not cytotoxic even applied directly for 30 sec. Further, StAEW and CEW showed a significant increase in L929 cell migration in scratch assay. Likewise, with/ without metabolic activation, neither of EWs had shown mutagenic profile in TA 98 and TA100 strains of Salmonella typhimurium. Follow-up of ORP (oxidation-reduction potential), pH and FCC (free chlorine concentration) showed that temperature and light were important storage conditions to maintain a stable profile particularly for ORP and FCC, which are the most important indicators for biological activity of EW. According to the present findings, it can be suggested that particularly StAEW, may represent a valuable wound healing agent with an achievable, economical and easy production system when stored under proper conditions.

In vitro biocompatibility study approaches to evaluate the safety profile of electrolyzed water for skin and eye.

Electrolyzed water (EW) is a widely used disinfectant agent with high oxidation-reduction potential (ORP). Although EW has been used in many areas, such as food hygiene, agriculture, and animal husbandry, the studies presented in the literature are not enough to clarify the toxic effects of EW. The aim of this study is, therefore, to produce EWs at different pH, ORP, and chlorine concentrations and to assess their safety in terms of toxicology. At the beginning of the study, the antimicrobial activity of the EW types with respect to bacteria and fungus was investigated. EWs below pH 7 were all effective in inactivating Enterococcus hirae, Escherichia coli, Staphylococcus aureus, Pseudomonas aeruginosa, and Candida albicans completely. In vitro studies of cell cultures revealed that different concentrations of EWs were not cytotoxic for the L929 cells under 10- to 80-fold dilutions. In addition, it has been determined that produced EWs did not have irritation potential, according to the in vitro EpiDerm™, reconstituted skin irritation test in the frames of biocompatibility tests. For the mucous membrane irritation test, the hen's egg test-chorioallantoic membrane experiment was performed, and EWs were found to have no eye irritation. In conclusion, it has been shown that produced EWs with antimicrobial efficacy were found to be safe for skin and eye according to in vitro biocompatibility study studies. Thus, the establishment of a technological infrastructure for the EW production and the use of produced EW as an effective disinfectant in the food, medical, and agricultural areas should be encouraged.

Combined electronic-topological and neural networks study of some hydroxysemicarbazides as potential antitumor agents.

Structure-activity relationships study was performed for a series of Schiff bases hydroxysemicarbazide as potential antitumor agents by using the electronic-topological method combined with neural networks (ETM-NN). Data for the approach were obtained from conformational and quantum-chemical calculations and arranged first as matrices called electronic-topological matrices of contiguity, by one for each compound. Then specific molecular fragments were found for active compounds ('activity features') from the ETM application. After this, a system of prognosis was developed as the result of training the Kohonen self-organizing maps (SOM) by the most significant fragments.

The structure-inhibitory activity relationships study in a series of cyclooxygenase-2 inhibitors: a combined electronic-topological and neural networks approach.

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 Kohonen's self-organizing 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.

Electronic-topological study of the structure-activity relationships in a series of piperidine morphinomimetics.

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.

Electronic-topological study of structurally diverse cyclooxygenase-2 inhibitors.

A large series of cyclooxygenase-2 (COX-2) inhibitors with diverse skeletons were investigated by means of the Electronic-Topological Method. A system for the COX-2 inhibitor activity prognostication was built with 6 pharmacophores and 6 anti-pharmacophores. The forecasting ability of the system was also tested on different structures, which differ from those that characterize the series studied.

Purification of agro-industrial wastewater from the grease-protein mixture by means of electroflotocoagulation.

The process of agro-industrial sewage treatment with the aim of extracting grease from the waters is studied by means of electroflotocoagulation. A method of optimising the construction of electroflotocoagulation apparatus for sewage treatment is offered that allows passing from a laboratorial model to an industrial specimen that possesses the same level of technological characteristics. Multiple examples are given of applying electroflotocoagulation technology for sewage treatment from proteins and grease under different conditions.

[Structural traits of the antioxidant and fungicidal activity of steroid glycosides]. / Strukturnye priznaki antioksidantnoi i fungitsidnoi aktivnosti steroidnykh glikozidov.

To investigate the origin of antioxidant and antifungal properties of steroid glycosides (SG), a logico-structural analysis of the structure-activity relationships has been performed for 70 compounds using a set of computer programs STRAC. The following structural features responsible for antioxidant activity are revealed: 1) furostanol type of aglycon; 2) the presence of more than 4 branched monosaccharides in the carbohydrate chain; 3) the presence of glucose at C26 and OH-groups in the genin part of SG. Most characteristic for antifungal activity is the fragment genin-C3-Gal-Glc-Glc-Rha..., as well as the spirostanol type of aglycon. The computer analysis provided the basis for predicting a type of biological activity for 12 new compounds of the SG class.

Structure-odour relationships: results of an applied electron-topological approach.

Relationships between odour and chemical structure of compounds are studied by means of the electron-topological method developed for structure/activity research especially. A brief explanation is given for distinguished features of the method. Application examples are demonstrated for sandalwood, ambergris odour, garlic aroma and meat keynotes in food additives. The structural fragments affecting the odour appearance are revealed and discussed with respect to their electronic and topological peculiarities. The latter are formulated as rules for activity prediction of new compounds with special properties.

Study of the relationship between chemical structure and antimicrobial activity in a series of hydrazine-based coordination compounds.

The dependence of antimicrobial activity on the structure of compounds is studied in a series of compounds based on hydrazine coordinated with ions of Cu(II), Ni(II) and Pd(II). The study has been carried out by means of the original electron-topological method developed earlier. A molecular fragment has been found that is only characteristic of biologically active compounds. Its spatial and electron parameters have been used for the quantitative assessment of the activity in view. The results obtained can be used for the antimicrobial activity prediction in a series of compounds with similar structures.

Electron-topological investigation of the structure-antitumor activity relationship of thiosemicarbazone derivatives.

In the frameworks of the electron-topological method (ETM) the structure-antitumor activity relationship was investigated for a series of thiosemicarbazone derivatives. The series included 70 compounds. Conformational analysis and quantum-chemical calculations were carried out for each compound. The revealed activity feature showed a satisfactory description of the class of active compounds according to two different parameters P and alpha estimating the probabilities of the feature realization in the class of active compounds (they are equal to 0.94 and 0.86, correspondingly). The results of testing demonstrated the high ability of ETM in predicting the activity investigated.

Electron-topological investigation of structure-antitubercular activity relationship of thiosemicarbazone derivatives.

Within the framework of the electron-topological approach the structure-antitubercular activity relationship was investigated in a series of thiosemicarbazone derivatives. The series in view included 71 compounds. For each compound conformational and quantum-chemical calculations were carried out. An activity feature gave a satisfactory description of the class of active compounds: two parameters, alpha a and Pa, estimating the probabilities of its realization had the values equal to 0.935 and 0.914, correspondingly. At the same time the feature of inactivity found ("the break of activity") was realized within the class of inactive compounds with the probabilities alpha b = 0.749 and Pb = 0.950. Eight compounds not included in the teaching sample were tested for features presence. The results of the test demonstrated a high ability of the electron-topological method to predict the activity needed.

Structural and electronic origin of meat odour of organic hetero-atomic compounds.

By means of the electron-topologic approach suggested earlier, the structural and electronic features favouring meat odour occurrence are evaluated using 77 organic compounds with known odorant properties as a basis for primary logico-structural analysis. A general fragment of the type XH2 (where X = S, O, N is a hetero-atom) with a certain electronic structure and conformational property is shown to be responsible for the meat odour. The results obtained allow for a prognosis of odorant compounds and their purposeful synthesis.