Development of software for prediction and virtual screening of antioxidant activity of new synthesized azaheterocyclic compounds

Background: Increasing introduction of innovation technologies into medicine and pharmacology makes it possible to modify and develop further the methods of the development of new medicines. Such methods include virtual screening. In this article approaches to building software for virtual screening of nitric oxide (NO)scavengers in an important class of azaheterocyclic compounds are discussed.Methods: During the study period (from October 2017 to January 2019) the methods for the evaluation of antioxidant activity, as well as quantum-mechanical and statistical calculations were conducted. Quantum-mechanical calculations on HOMO (highest occupied molecular orbital) energy and LUMO (lowest unoccupied molecular orbital) energy descriptors have been conducted using program complex WinMopac 7.2.Results: Evaluation methods of antioxidant activity, quantum-mechanical and statistical calculations have been presented. The algorithm for computer program of virtual screening has been proposed. Prospects and benefits of computer modeling of agent activity are considered.Conclusions: Establishment of computer program for virtual screening will significantly reduce time and resources during researching new synthesized compounds. The algorithm for a computer program of virtual screening has been developed Predictable antioxidant activity data on nitric oxide radical (NO·)inhibition may be calculated in percentage using HOMO and LUMO as the input data for this program

ЕКСПЕРИМЕНТАЛЬНО-ТЕОРЕТИЧНІ ПІДХОДИ ДО СТВОРЕННЯ КОМП'ЮТЕРНОЇ ПРОГРАМИ ДЛЯ ВІРТУАЛЬНОГО СКРИНІНГУ СКАВЕНДЖЕРІВ NO В РЯДУ АЗАГЕТЕРОЦИКЛІВ

The creation of computer programs for virtual screening is an urgent task for modern pharmacology and medicine. The article shows some experimental and theoretical approaches to the creation of a computer program for virtual screening of scavengers NO in a range of azageterocycles. Methods for estimating antioxidant activity, quantum mechanical and statistical calculations are presented. Prospects and advantages of computer simulation of the activity of compounds are considered.Создание компьютерных программ для виртуального скрининга является актуальной задачей для современной фармакологии и медицины. В статье показаны некоторые экспериментально-теоретические подходы к созданию компьютерной программы для виртуального скрининга скавенджеров NO в ряду азагетероциклов. Приведены методы оценки антиоксидантной активности, квантово-механические и статистические расчеты. Рассмотрены перспективы и преимущества компьютерного моделирования активности соединений.Створення комп'ютерних програм для віртуального скринінгу є актуальним завданням для сучасної фармакології і медицини. У статті показані деякі експериментально-теоретичні підходи до створення комп'ютерної програми для віртуального скринінгу скавенджерів NO в ряду азагетероциклів. Наведено методи оцінки антиоксидантної активності, квантово-механічні та статистичні розрахунки. Розглянуто перспективи і переваги комп'ютерного моделювання активності сполук

Biological properties of aerococci and bacilli as a component of new associate-probiotic complex

Dysbioses of the gastrointestinal tract are common among people of all ages and genders. Development of this pathology is associated with a number of complications, from indigestion to occurrence of malignant disease. Therefore, there is a need in development of measures of their prevention and correction. Probiotics are used as drugs against dysbiosis. Most of the presently known probiotics contain bacterial cells of one species, although combination preparations feature higher efficiency. At the same time, there are difficulties in construction of these drugs, primarily due to incompatibility of physiological properties of microorganisms and mutually antagonistic action of their components. The aim was to examine the compatibility of Bacillus subtilis and Aerococcus viridans in a single preparation, their antagonistic activity against different strains of test-cultures and general antagonism directed on different groups of bacteria for subsequent formation of associative probiotic complex. Properties of aerococci strains were studied and A. viridans 167 strain was selected for inclusion into the probiotic preparation. The tested strain showed the highest indicators of production of hydrogen peroxide, which is one of the mechanisms of antagonistic effect against opportunistic pathogens. General study of biological properties of aerococci strains showed that producing of hydrogen peroxide and superoxide radical in them was conditioned by functioning of NAD-independent lactatoxidase. It has been determined that antioxidant defense of aerococci from the action of endogenous and active excretable forms of oxygen was provided by activity of superoxide-dismutase and GSH-peroxidase. The method of deferred antagonism found no depressing mutual action between probiotic strains of B. subtilis 3 and A. viridans 167 at their joint cultivation. Inhibition of growth at the joint application of A. viridans 167 and B. subtilis 3 strains was recorded for both museum and clinical strains of test-cultures Escherichia coli, Proteus vulgaris, Klebsiella ozaenae, Citrobacter freundii, Pseudomonas aeruginosa, Staphylococcus aureus, S. epidermidis, Candida albicans. Separate application of A. viridans 167 or B. subtilis 3 against strains of these opportunistic pathogens was characterized by relatively less antagonistic effect of each of strains under study. The results allow us to recommend the studied strains of B. subtilis 3 and A. viridans 167 for use as the components to construct a new associative probiotic preparation

Behavior and Impact of Zirconium in the Soil–Plant System: Plant Uptake and Phytotoxicity

Because of the large number of sites they pollute, toxic metals that contaminate terrestrial ecosystems are increasingly of environmental and sanitary concern (Uzu et al. 2010, 2011; Shahid et al. 2011a, b, 2012a). Among such metals is zirconium (Zr), which has the atomic number 40 and is a transition metal that resembles titanium in physical and chemical properties (Zaccone et al. 2008). Zr is widely used in many chemical industry processes and in nuclear reactors (Sandoval et al. 2011; Kamal et al. 2011), owing to its useful properties like hardness, corrosion-resistance and permeable to neutrons (Mushtaq 2012). Hence, the recent increased use of Zr by industry, and the occurrence of the Chernobyl and Fukashima catastrophe have enhanced environmental levels in soil and waters (Yirchenko and Agapkina 1993; Mosulishvili et al. 1994 ; Kruglov et al. 1996)

Mantle Pb paradoxes : the sulfide solution

Author Posting. © Springer, 2006. This is the author's version of the work. It is posted here by permission of Springer for personal use, not for redistribution. The definitive version was published in Contributions to Mineralogy and Petrology 152 (2006): 295-308, doi:10.1007/s00410-006-0108-1.There is growing evidence that the budget of Pb in mantle peridotites is largely contained in sulfide, and that Pb partitions strongly into sulfide relative to silicate melt. In addition, there is evidence to suggest that diffusion rates of Pb in sulfide (solid or melt) are very fast. Given the possibility that sulfide melt ‘wets’ sub-solidus mantle silicates, and has very low viscosity, the implications for Pb behavior during mantle melting are profound. There is only sparse experimental data relating to Pb partitioning between sulfide and silicate, and no data on Pb diffusion rates in sulfides. A full understanding of Pb behavior in sulfide may hold the key to several long-standing and important Pb paradoxes and enigmas. The classical Pb isotope paradox arises from the fact that all known mantle reservoirs lie to the right of the Geochron, with no consensus as to the identity of the “balancing” reservoir. We propose that long-term segregation of sulfide (containing Pb) to the core may resolve this paradox. Another Pb paradox arises from the fact that the Ce/Pb ratio of both OIB and MORB is greater than bulk earth, and constant at a value of 25. The constancy of this “canonical ratio” implies similar partition coefficients for Ce and Pb during magmatic processes (Hofmann et al. 1986), whereas most experimental studies show that Pb is more incompatible in silicates than Ce. Retention of Pb in residual mantle sulfide during melting has the potential to bring the bulk partitioning of Ce into equality with Pb if the sulfide melt/silicate melt partition coefficient for Pb has a value of ~ 14. Modeling shows that the Ce/Pb (or Nd/Pb) of such melts will still accurately reflect that of the source, thus enforcing the paradox that OIB and MORB mantles have markedly higher Ce/Pb (and Nd/Pb) than the bulk silicate earth. This implies large deficiencies of Pb in the mantle sources for these basalts. Sulfide may play other important roles during magmagenesis: 1). advective/diffusive sulfide networks may form potent metasomatic agents (in both introducing and obliterating Pb isotopic heterogeneities in the mantle); 2). silicate melt networks may easily exchange Pb with ambient mantle sulfides (by diffusion or assimilation), thus ‘sampling’ Pb in isotopically heterogeneous mantle domains differently from the silicate-controlled isotope tracer systems (Sr, Nd, Hf), with an apparent ‘de-coupling’ of these systems.Our intemperance should not be blamed on the support we gratefully acknowledge from NSF: EAR- 0125917 to SRH and OCE-0118198 to GAG

TARGETED SEARCH OF SUBSTANCES AMONG A NUMBER OF 3 - ARYL (ARALKYL) XANTHINE DERIVATIVES HAVING ANTIRADICAL ACTIVITY WITH REGARD TO SUPEROXIDE RADICALS

The aim of the research was to study the basic descriptors of frontier molecular orbitals of 3- aryl (aralkyl) xanthine using semi-empirical quantum- chemical methods and substantiate their impact on the manifestation of anti-radical activity. Comparison of received data and calculated descriptors values revealed linear dependence of anti-radical activity on the highest occupied and lowest unoccupied molecular orbitals energy values

ПРОФЕСІЙНИЙ ПОРТРЕТ ВИКЛАДАЧА ДИСТАНЦІЙНОГО НАВЧАННЯ В МЕДИЧНОМУ І ФАРМАЦЕВТИЧНОМУ ВНЗ

The problems and necessity of training the lecturers of medical and pharmaceutical institutes of higher education with distance learning are represented in the given article. The necessary arrangements that should be conducted in order to create organizational and methodical approaches of lecturers training are formulated. A model of distance course of a professional development on training of distance education lecturer is reflected in the given article and is introduced in Zaporіzhian state medical university. This model is worked out at the Department of Medical and Pharmaceutical Informatics.У статті окреслено необхідність і проблеми підготовки викладачів медичних та фармацевтичних вищих навчальних закладів з дистанційної форми навчання. Сформульовано необхідні заходи, які необхідно провести для створення організаційно-методичних підходів підготовки викладачів. Висвітлено модель дистанційного курсу підвищення кваліфікації з підготовки викладача дистанційного навчання, яка впроваджується у Запорізькому державному медичному університеті й розроблена на кафедрі медичної та фармацевтичної інформатики