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 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.

Synthesis, Biological Evaluation, and Molecular Docking of Combretastatin and Colchicine Derivatives and their hCE1-Activated Prodrugs as Antiviral Agents.

Recent studies indicate that tubulin can be a host factor for vector-borne flaviviruses like dengue (DENV) and Zika (ZIKV), and inhibitors of tubulin polymerization such as colchicine have been demonstrated to decrease virus replication. However, toxicity limits the application of these compounds. Herein we report prodrugs based on combretastatin and colchicine derivatives that contain an ester cleavage site for human carboxylesterase, a highly abundant enzyme in monocytes and hepatocytes targeted by DENV.

Electrochemical treatment of anti-cancer drug carboplatin on mixed-metal oxides and boron doped diamond electrodes: Density functional theory modelling and toxicity evaluation.

This study represents the electrooxidation of anti-cancer drug carboplatin (CrbPt) with different mixed metal oxide (MMO) and boron doped diamond (BDD) electrodes. The most effective anode was found as Ti/RuO with the complete degradation of CrbPt in just 5min. The effect of applied current density, pH and electrolyte concentration on CrbPt degradation has been studied.

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.

Marginally designed new profen analogues have the potential to inhibit cyclooxygenase enzymes.

The current structure-activity relationship of profens (i.e., 2-arylpropionic acid derivatives, a class of non-steroidal anti-inflammatory drugs) discusses the importance of α-monomethyl substitution on these compounds, since the activities obtained through their corresponding arylacetic acid derivatives (i.

Experimental study of humic acid degradation and theoretical modelling of catalytic ozonation.

The efficiency of TiO2 as a catalyst in the ozonation of humic acid (HA) was evaluated in a comprehensive manner. Ozonation, catalytic ozonation and adsorption experiments were conducted using both synthetic HA solution and natural water. HA degradation was evaluated in terms of DOC, VIS400 and UV254.

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.

A novel example of double 6-exo-trig heterocyclization: nitrile conversion to new anticancer active (HeLa cells) primary amine ionic liquids.

Conversion of nitriles under mild conditions leads to a new class of primary amines, including room temperature ionic liquids, acting as efficient anticancer agents.

The structure-antituberculosis activity relationships study in a series of 5-aryl-2-thio-1,3,4-oxadiazole derivatives.

A series of 82 5-aryl-2-thio-1,3,4-oxadiazole derivatives were screened for their anti-mycobacterial activities against Mycobacterium tuberculosis H37Rv. The synthesized compounds 30-37 appeared to be the most active derivatives exhibiting more than 90% inhibition of mycobacterial growth at 12.5 μg/mL.

Synthesis and structure-antituberculosis activity relationship of 1H-indole-2,3-dione derivatives.

New series of 5-fluoro-1H-indole-2,3-dione-3-thiosemicarbazones 2a-k and 5-fluoro-1-morpholino/piperidinomethyl-1H-indole-2,3-dione-3-thiosemicarbazones 3a-r were synthesized. The structures of the synthesized compounds were confirmed by spectral data, elemental and single crystal X-ray diffraction analysis. The new 5-fluoro-1H-indole-2,3-dione derivatives, along with previously reported 5-nitro-1H-indole-2,3-dione-3-thiosemicarbazones 2l-v, 1-morpholino/piperidinomethyl-5-nitro-1H-indole-2,3-dione-3-thiosemicarbazones 4a-l, and 5-nitro-1H-indole-2,3-dione-3-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazones] 5a-s, were evaluated for in vitro antituberculosis activity against Mycobacterium tuberculosis H37Rv.

Synthesis and structure-antibacterial activity relationship investigation of isomeric 2,3,5-substituted perhydropyrrolo[3,4-d]isoxazole-4,6-diones.

The synthesis of 2,3,5-substituted perhydropyrrolo[3,4-d]isoxazole-4,6-diones (44 compounds) has been accomplished by the cycloaddition reaction of N-methyl-C-arylnitrones with N-substituted maleimides. The compounds were screened for their antibacterial activities and most of them exhibited activity against Enterococcus faecalis (ATCC 29212) and Staphylococcus aureus (ATCC 25923). cis-3a and cis-3d were found fairly effective against E.

[Investigation of the efficacy of electrolyzed acid water on the standard strains of some pathogenic microorganisms].

Many of the studies have indicated that electrolyzed acid water (EAW) has a strong microbicidal activity. In this study, EAW was obtained by the exposure of NaCl (10 g/L) and tap water mixture to direct electric current (2 ampere) during 15 minutes, in an instrument designed by the study group. EAW was tested for its inactivation efficacy on the standard strains of Staphylococcus aureus, Candida albicans and Pseudomonas aeruginosa in different concentrations and for different periods (0, 10, 30 and 60 seconds).

Synthesis and characterization of novel hydrazide-hydrazones and the study of their structure-antituberculosis activity.

A series of hydrazide-hydrazones, based on a series of 4-substituted benzoic acid, were synthesized, and their structures were elucidated and screened for the antituberculosis activity against Mycobacterium tuberculosis H37Rv with the help of the BACTEC 460 radiometric system. Compound 3, 4-fluorobenzoic acid [((5-nitro)thiophen-2yl) methylene]hydrazide showed the highest inhibitory activity in this series. The search of pharmacophores was done by means of the Electronic-Topological Method (ETM).

The structure--antituberculosis activity relationships study in a series of 5-(4-aminophenyl)-4-substituted-2,4-dihydro-3h-1,2,4-triazole-3-thione derivatives. A combined electronic-topological and neural networks approach.

Antituberculosis activity of several 5-(4-aminophenyl)-4-alkyl/aryl-2,4-dihydro-3H-1,2,4-triazole-3-thiones (1-9) and their thiourea derivatives (10-31) were screened for their antimycobacterial activities against Mycobacterium tuberculosis H37Rv using the BACTEC 460 radiometric system. Of the synthesized compounds, 10-12, 30 were the most active derivatives exhibiting more than 90 % inhibition of mycobacterial growth at 12.5 microg/mL.

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.

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.

Synthesis of novel 5-aryl-2-thio-1,3,4-oxadiazoles and the study of their structure-anti-mycobacterial activities.

The preparation of novel 5-aryl-2-thio-1,3,4-oxadiazoles 4a-41 and the computer-aided study of their in vitro anti-tubercular activity against Mycobacterium tuberculosis H37Rv (ATCC 27294) are reported. The average accuracy of the electronic-topological method and neural network methods applied to the activity prediction in leave-one-out cross validation is 80%.

1,3,4-thiadiazole derivatives. Synthesis, structure elucidation, and structure-antituberculosis activity relationship investigation.

A series of 2,5-disubstituted-1,3,4-thiadiazoles were synthesized, the compounds structures were elucidated and screened for the antituberculosis activity against Mycobacterium tuberculosis H37Rv using the BACTEC 460 radiometric system. Among the tested compounds, 2-phenylamino-5-(4-fluorophenyl)-1,3,4-thiadiazole 22 showed the highest inhibitory activity. The relationships between the structures of compounds and their antituberculosis activity were investigated by the Electronic-Topological Method (ETM) and feed forward neural networks (FFNNs) trained with the back-propagation algorithm.

Removal of phosphate from aqueous solutions by electro-coagulation.

The aim of this paper was to investigate the feasibility of the removal of phosphate from aqueous solution by electro-coagulation (EC). The current density (CD) between 2.5 and 10 mA cm(-2) and duration in the limits of 5-20 min were tried for different concentrations.

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.

Electronic-topological study of the structure-activity relationships in a series of steroids with mineralocorticoid binding affinity.

Conformational analysis and quantum chemical calculations were carried out using molecular mechanics (MMP2) and semi-empirical quantum chemistry (CNDO/2) methods for 51 steroid homologues belonging to a series of 17-spirolactones. Matrices called Electronic-Topological Matrices of Conjunction (ETMCs) were formed using data obtained from quantum chemical calculations. A structural fragment of activity was identified in the series of steroids.

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.

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.