20 research outputs found

    Health care financing system in the Republic of Kazakhstan

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    This article is devoted to the current issues of health care financing in the Republic of Kazakhstan. The study examines the positive results of the reforms carried out and the unresolved problems in the country’s health care system. Currently, the main challenges in this area are related to the organization and management of financial resources. The article analyzes the dynamics of health care expenditures in Kazakhstan for 2000-2016, identifies issues in the financing system, and suggests possible ways to address them.peer-reviewe

    SERS investigation of neocuproine adsorption on silver: Influence of electrode potential on methyl groups

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    © 2017 John Wiley & Sons, Ltd. Study of molecules adsorption on charged surfaces is important for biologically relevant substances where the potential at the interface such as living cell membrane is a significant parameter in the processes of their transportation or transmembrane penetration. In this work, a hybrid optical/electrochemical surface-enhanced Raman scattering (SERS) technique was applied to get new insight into the adsorption state and conformational equilibrium of neocuproine, which serves as a nucleic acid biosensor in clinical diagnostics and has biological activity towards several types of carcinoma. The density functional theory calculations performed for several rotational conformations and their anion radicals were used to determine the geometrical and energetic characteristics, to evaluate the rotational barrier, to obtain the vibrational assignment, and to consider the metal-adsorbate charge transfer. The dependence of SERS spectra on surface potential is ascribed to a change of the rotational dynamics of methyl groups from hindered to almost free at potentials ≤-200 mV. It is demonstrated for the first time that SERS spectroscopy is capable to recognize the surface species, which differ in the methyl group internal rotation

    Stereotyped images and representations: their in-solvency on the example of the practice of interrelations of kazakh-nomads and peasants-settlers

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    The article dedicated to stereotypical views about kazakhs-nomads prevail-ing in historiography. Attention focuses on the life experience of kazakhs-nomads in certain climate conditions and borrowing by peasants-settlers in new conditions for them.Статья посвящена стереотипным представлениям о казахах-кочевниках. Внимание сфокусировано на жизненном опыте казахов-кочевников, сложившемся в определенных условиях и перенимавшийся крестьянами-переселенцами в новых для них условиях

    Probabilistic approach for virtual screening based on multiple pharmacophores

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    © 2020 by the authors. Pharmacophore modeling is usually considered as a special type of virtual screening without probabilistic nature. Correspondence of at least one conformation of a molecule to pharmacophore is considered as evidence of its bioactivity. We show that pharmacophores can be treated as one-class machine learning models, and the probability the reflecting model’s confidence can be assigned to a pharmacophore on the basis of their precision of active compounds identification on a calibration set. Two schemes (Max and Mean) of probability calculation for consensus prediction based on individual pharmacophore models were proposed. Both approaches to some extent correspond to commonly used consensus approaches like the common hit approach or the one based on a logical OR operation uniting hit lists of individual models. Unlike some known approaches, the proposed ones can rank compounds retrieved by multiple models. These approaches were benchmarked on multiple ChEMBL datasets used for ligand-based pharmacophore modeling and externally validated on corresponding DUD-E datasets. The influence of complexity of pharmacophores and their performance on a calibration set on results of virtual screening was analyzed. It was shown that Max and Mean approaches have superior early enrichment to the commonly used approaches. Thus, a well-performing, easy-to-implement, and probabilistic alternative to existing approaches for pharmacophore-based virtual screening was proposed

    SERS investigation of neocuproine adsorption on silver: Influence of electrode potential on methyl groups

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    © 2017 John Wiley & Sons, Ltd. Study of molecules adsorption on charged surfaces is important for biologically relevant substances where the potential at the interface such as living cell membrane is a significant parameter in the processes of their transportation or transmembrane penetration. In this work, a hybrid optical/electrochemical surface-enhanced Raman scattering (SERS) technique was applied to get new insight into the adsorption state and conformational equilibrium of neocuproine, which serves as a nucleic acid biosensor in clinical diagnostics and has biological activity towards several types of carcinoma. The density functional theory calculations performed for several rotational conformations and their anion radicals were used to determine the geometrical and energetic characteristics, to evaluate the rotational barrier, to obtain the vibrational assignment, and to consider the metal-adsorbate charge transfer. The dependence of SERS spectra on surface potential is ascribed to a change of the rotational dynamics of methyl groups from hindered to almost free at potentials ≤-200 mV. It is demonstrated for the first time that SERS spectroscopy is capable to recognize the surface species, which differ in the methyl group internal rotation

    SERS investigation of neocuproine adsorption on silver: Influence of electrode potential on methyl groups

    No full text
    © 2017 John Wiley & Sons, Ltd. Study of molecules adsorption on charged surfaces is important for biologically relevant substances where the potential at the interface such as living cell membrane is a significant parameter in the processes of their transportation or transmembrane penetration. In this work, a hybrid optical/electrochemical surface-enhanced Raman scattering (SERS) technique was applied to get new insight into the adsorption state and conformational equilibrium of neocuproine, which serves as a nucleic acid biosensor in clinical diagnostics and has biological activity towards several types of carcinoma. The density functional theory calculations performed for several rotational conformations and their anion radicals were used to determine the geometrical and energetic characteristics, to evaluate the rotational barrier, to obtain the vibrational assignment, and to consider the metal-adsorbate charge transfer. The dependence of SERS spectra on surface potential is ascribed to a change of the rotational dynamics of methyl groups from hindered to almost free at potentials ≤-200 mV. It is demonstrated for the first time that SERS spectroscopy is capable to recognize the surface species, which differ in the methyl group internal rotation

    SERS investigation of neocuproine adsorption on silver: Influence of electrode potential on methyl groups

    No full text
    © 2017 John Wiley & Sons, Ltd. Study of molecules adsorption on charged surfaces is important for biologically relevant substances where the potential at the interface such as living cell membrane is a significant parameter in the processes of their transportation or transmembrane penetration. In this work, a hybrid optical/electrochemical surface-enhanced Raman scattering (SERS) technique was applied to get new insight into the adsorption state and conformational equilibrium of neocuproine, which serves as a nucleic acid biosensor in clinical diagnostics and has biological activity towards several types of carcinoma. The density functional theory calculations performed for several rotational conformations and their anion radicals were used to determine the geometrical and energetic characteristics, to evaluate the rotational barrier, to obtain the vibrational assignment, and to consider the metal-adsorbate charge transfer. The dependence of SERS spectra on surface potential is ascribed to a change of the rotational dynamics of methyl groups from hindered to almost free at potentials ≤-200 mV. It is demonstrated for the first time that SERS spectroscopy is capable to recognize the surface species, which differ in the methyl group internal rotation

    Highly selective binding of methyl orange dye by cationic water-soluble pillar[5]arenes

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    © 2016 The Royal Society of Chemistry.A new water-soluble pillar[5]arene with an amide fragment and triethylammonium groups was synthesized by our original method of aminolysis of the ester groups. Using UV-spectroscopy, it is shown that cationic pillar[5]arenes are able to selectively form 1:1 complexes with some hydrophobic anions: the guests with bulky uncharged or negatively charged substituents hindering entry into the macrocycle cavity. Highly selective binding of the most lipophilic guest, methyl orange dye, in the form of organic anion salts by positively charged water-soluble pillar[5]arenes was detected. In the case of the azo dye the appropriate Kass values were 10-100-fold higher than those calculated for the other sulfonic acid derivatives studied. The 2D NMR NOESY 1H-1H spectroscopy confirms the formation of the inclusion complex: negative charge sulfonate head is outside the cavity of pillar[5]arenes and the hydrophobic fragment of the guest is located in the cavity

    Comprehensive analysis of applicability domains of QSPR models for chemical reactions

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    © 2020 by the authors. Licensee MDPI, Basel, Switzerland. Nowadays, the problem of the model’s applicability domain (AD) definition is an active research topic in chemoinformatics. Although many various AD definitions for the models predicting properties of molecules (Quantitative Structure-Activity/Property Relationship (QSAR/QSPR) models) were described in the literature, no one for chemical reactions (Quantitative Reaction-Property Relationships (QRPR)) has been reported to date. The point is that a chemical reaction is a much more complex object than an individual molecule, and its yield, thermodynamic and kinetic characteristics depend not only on the structures of reactants and products but also on experimental conditions. The QRPR models’ performance largely depends on the way that chemical transformation is encoded. In this study, various AD definition methods extensively used in QSAR/QSPR studies of individual molecules, as well as several novel approaches suggested in this work for reactions, were benchmarked on several reaction datasets. The ability to exclude wrong reaction types, increase coverage, improve the model performance and detect Y-outliers were tested. As a result, several “best” AD definitions for the QRPR models predicting reaction characteristics have been revealed and tested on a previously published external dataset with a clear AD definition problem
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