bluuebunny/crossref_metadata_2025 huggingface dataset:
Drug Therapy Problem Identification and Resolution by Clinical Pharmacists in a Family Medicine Residency Clinic
Authors: MacDonald Danielle , Chang Hannah , Wei Yi , Hager Keri D.
Published: April 2018

Purpose: There are limited data to evaluate the impact of ambulatory clinical pharmacist recommendations on family medicine resident prescribing and monitoring of medications. The purpose of this study is to begin to gain insight in this area by answering the research question, “How many ambulatory clinical pharmacist recommendations for drug therapy problem (DTP) resolution are implemented on the day of a medication therapy management (MTM) visit in an outpatient family medicine residency clinic?”

Methods: This is a retrospective chart review of face-to-face MTM encounters conducted by ambulatory clinical pharmacists (including pharmacist residents) from August 1, 2012 to June 30, 2015 at a family medicine residency clinic. Descriptive statistics were conducted to both quantify the number of DTPs identified and resolved on the day of the MTM visit as well as categorize the DTPs.

Results: Based on the 728 MTM encounters analyzed, patients were an average of 53.6 years old and took 11.9 medications to treat 5.7 medical conditions. A total of 3057 DTPs were identified in the 728 encounters, of which 1303 were resolved the same day as the MTM visit. This resulted in an average of 4.2 DTPs identified and 2.0 resolved per visit per patient. The most common DTP category identified in this study was the need for additional drug therapy (41.6%).

Conclusions: Approximately half of the ambulatory clinical pharmacist’s DTP resolution recommendations were implemented the same day they were identified, which highlights the strength of team-based patient care and interprofessional collaboration in a residency teaching clinic.

 

Conflict of Interest We declare no conflicts of interest or financial interests that the authors or members of their immediate families have in any product or service discussed in the manuscript, including grants (pending or received), employment, gifts, stock holdings or options, honoraria, consultancies, expert testimony, patents and royalties.

Treatment of Human Subjects: IRB determined project was non-HSR

 

Type: Original Research
BACKLASH: UMA REFLEXÃO SOBRE DELIBERAÇÃO JUDICIAL EM CASOS POLÊMICOS.
Authors: Zagurski Adriana Timoteo dos Santos
Published: April 2018

Resumo: Backlash é um fenômeno originado no direito constitucional americano que significa rejeição das decisões dos tribunais. No direito americano várias teorias procuram explicar o fenômeno e seus efeitos. Dentre essas teorias destaca-se o “Constitucionalismo democrático” desenvolvido por Reva Siegal e Robert Post. Para esta teoria, o backlash é positivo para o direito, especialmente porque expressa o desejo de um povo livre para influenciar o conteúdo de sua Constituição, onde a integridade do Estado de direito colide com a necessidade de legitimidade da nossa ordem constitucional democrática. Enfatizam a participação e deliberação popular. No direito brasileiro, os estudos são recentes, mas, pode-se verificar no julgamento pelo Supremo Tribunal Federal das ações referentes a união homoafetiva e a lei da ficha limpa, efeito semelhante. A metodologia utilizada foi a pesquisa bibliográfica e documental.
Hydrogen Bond Networks Near Supported Lipid Bilayers from Vibrational Sum Frequency Generation Experiments and Atomistic Simulations
Authors: Dogangun Merve , Ohno Paul E. , Liang Dongyue , McGeachy Alicia C. , Be Ariana Gray , Dalchand Naomi , Li Tianzhe , Cui Qiang , Geiger Franz
Published: April 2018

We report vibrational sum frequency generation (SFG) spectra in which the C–H stretches of lipid alkyl tails in fully hydrogenated single- and dual-component supported lipid bilayers are detected along with the O–H stretching continuum above the bilayer. As the salt concentration is increased from ~10 μM to 0.1 M, the SFG intensities in the O–H stretching region decrease by a factor of 2, consistent with significant absorptive-dispersive mixing between χ(2) and χ(3) contributions to the SFG signal generation process from charged interfaces. A method for estimating the surface potential from the second-order spectral lineshapes (in the OH stretching region) is presented and discussed in the context of choosing truly zero-potential reference states. Aided by atomistic simulations, we find that the strength and orientation distribution of the hydrogen bonds over the purely zwitterionic bilayers are largely invariant between sub-micromolar and hundreds of millimolar concentrations. However, specific interactions between water molecules and lipid headgroups are observed upon replacing phosphocholine (PC) lipids with negatively charged phosphoglycerol (PG) lipids, which coincides with SFG signal intensity reductions in the 3100 cm-1 to 3200 cm-1 frequency region. The atomistic simulations show that this outcome is consistent with a small, albeit statistically significant, decrease in the number of water molecules adjacent to both the lipid phosphate and choline moieties per unit area, supporting the SFG observations. Ultimately, the ability to probe hydrogen-bond networks over lipid bilayers holds the promise of opening paths for understanding, controlling, and predicting specific and non-specific interactions between membranes and ions, small molecules, peptides, polycations, proteins, and coated and uncoated nanomaterials.
Three-Dimensional Chemical Mapping of OTFT on Modified Hydrophobic Flexible Polymeric Substrate by Low Energy Cs+ Ion Sputtering
Authors: Tortora Luca , Urbini Marco , Barra Mario , Cassinese Antonio , Branchini Paolo , Aloisio Alberto , Chiarella Fabio , Mariucci Luigi , Rapisarda Matteo , Fabbri Andrea , Di Capua Francesco
Published: April 2018

Here, electron-transporting semiconducting organic channels made of N,N′-1H, 1H-perfluorobutyl dicyanoperylenecarboxydiimmide (PDIF-CN2) molecules were thermally evaporated on flexible polyethylene-naphtalate (PEN) plastic substrates equipped with gold (Au) electrodes. This multilayer structure represents the basic component for the fabrication of staggered top-gate n-type organic thin-film transistors (OTFTs) to be completed with the addition of a polymeric dielectric layer and an aluminum gate electrode. PEN substrate was treated with hexamethyldisilazane (HMDS) in order to make it more hydrophobic. Indeed, the hydrophobized surface of the plastic substrate was shown to induce a more ordered supramolecular structure of the semiconductor layer during the evaporation process. The hybrid organic/inorganic formally trilayer non-passivated OTFT structure was successfully profiled in a single run through ToF-SIMS depth profiling experiments with low energy cesium ions. High mass molecular fragment ions were obtained and used as indicators of interfaces, leading to an increase of information on molecular specificity. The HMDS surface modification was clearly detected and spatially located. Finally, a chemometric approach was also adopted to evaluate depth profiling data. In particular, principal component analysis (PCA) and K-means algorithm were tested as innovative method for the identification of molecular fragments useful for the OTFT multi-layer structure characterization and the determination of the number of OTFT layers, respectively.
A Design Science como metodologia para a criação de um modelo de Gestão da Informação para o contexto da avaliação de cursos de graduação
Authors: Barbosa Daniel Mendes , Bax Marcello
Published: April 2018

O artigo apresenta a estruturação metodológica de uma pesquisa científica na área de Gestão da informação e do conhecimento. Faz-se uma contextualização e detalhamento do problema de pesquisa, bem como de seus objetivos com base na metodologia Design Science. Dessa maneira, ilustra-se, com um exemplo, a importância da Design Science para o campo da ciência da informação. O objetivo é apresentar essa metodologia de uma maneira didática e simples de forma a encorajar mais pesquisadores a adotarem a DS em seus trabalhos. Como método exemplificou-se, no artigo, como foi estruturada uma pesquisa de doutorado em andamento, segundo os preceitos da DS. Ficou claro o quão importante é para a ciência da informação desenvolver metodologias e métodos mais adequados à sua missão de caráter prescritivo que é prover orientações para incrementar o acesso à informação. Conclui-se que tal desenvolvimento é fundamental, principalmente dentro da linha de pesquisa Gestão da informação e do conhecimento, em que muitas pesquisas prescrevem artefatos como modelos e sistemas de informação e onde as metodologias mais clássicas têm alcance limitado.
Ciber Proteção: a segurança dos sistemas de informação no espaço cibernético
Authors: Vianna Eduardo Wallier , Sousa Renato Tarciso Barbosa de
Published: April 2018

Os avanços dos meios de comunicação da informação e a inovação tecnológica colocam a sociedade, dita globalizada, com responsabilidades desafiadoras no que tange à segurança na era digital. O estudo pretende discutir a segurança da informação no espaço cibernético de interesse nacional, buscando, assim, contribuir com a otimização das medidas de salvaguarda dos sistemas de informação governamentais e dos ativos de informação nas infraestruturas críticas estratégicas. Considera-se que as atividades inerentes à proteção cibernética estão imbricadas no escopo abrangente e multidisciplinar da Ciência da Informação. Ressalta-se, ainda, a importância do ciberespaço no contexto de um Estado-Nação, assim como a necessidade de a proteção cibernética atuar em rede, por meio de ações colaborativas interagências e do trabalho cooperativo. Dentre as contribuições possíveis, propõe-se o conceito de Ciber Proteção construído a partir da Teoria do Conceito de Ingetraut Dalhberg. Considera-se a Ciber Proteção inserida no contexto da Soberania Nacional, bem como alinhada à complementariedade matricial das atividades de segurança com as ações de defesa no ciberespaço. Consolida, no contexto da Ciber Proteção, de forma gráfica, o relacionamento entre segurança, preservação, sistemas e ativos de informação digital com a defesa cibernética e as infraestruturas críticas.
Metodologia de acesso a dissertações de mestrado de tradução por estrangeiros, uma abordagem preliminar
Authors: Menezes Claudio , Baptista Dulce Maria
Published: April 2018

O artigo aborda a primeira etapa de uma proposta metodológica para facilitar o acesso de estrangeiros a dissertações de mestrado escritas em português disponíveis em repositórios digitais. Essa etapa consiste na criação e formatação para tratamento computacional dos corpora de dissertações, na seleção de um sumarizador automatico da língua portuguesa, no processamento das sumarizações automáticas e na comparação dos sumários assim obtidos com os resumos das dissertações. São também apresentadas e analisadas as métricas obtidas através do programa ROUGE (Recall-Oriented Understudy for Gisting Evaluation). É mencionada igualmente a etapa final do trabalho (que fará uso de tecnologias da língua tais como tradução auxiliada por computador, alinhamento de textos), a partir do corpus ora construído, a ser usado para completar o desenvolvimento da metodologia proposta, a qual poderá ser testada em salas de referência de bibliotecas.
Indicadores de avaliação de atividades científicas: fator de impacto e suas contradições
Authors: Manhique Ilídio Lobato Ernesto
Published: April 2018

Trata dos indicadores de avaliação das atividades científicas, enfatizando os aspectos críticos de aplicação do fator de impacto. A pesquisa tem como objetivo analisar o fator de impacto, suas variações contemporâneas e contradições internas no âmbito de sua aplicação. Problematizam-se as concepções teóricas sobre a efetividade da avaliação dos canais de veiculação do conhecimento a partir do fator de impacto, tomando como base as sucessivas críticas contra esta medida. A pesquisa adota os pressupostos de que o fator de impacto é um indicador bibliométrico com potencialidades ilimitadas para classificar revistas científicas, comparar instituições, países e, por vezes, pesquisadores, mas carece de um aprofundamento metodológico que considere as diferenças disciplinares e a complexidade que caracteriza a comunicação científica.
Bibliotecário help desk: percepção e desafios em relação à competência e mediação da informação
Authors: Sampaio Denise Braga , Farias Gabriela Belmont de , Correia Anna Elizabeth Galvão Coutinho
Published: April 2018

Apresenta pesquisa realizada com os bibliotecários que atuam como help desk do Portal de Periódicos da Capes. O objetivo se concentrou em analisar a percepção dos bibliotecários em relação à rotina, divulgação, treinamento do Portal, além de ponderar a percepção dos bibliotecários em relação ao papel pedagógico - mediação, competência em informação e desafios diante das demandas da instituição, tomando como ambiente de pesquisa duas universidade do nordeste. Os procedimentos metodológicos se caracterizam pela abordagem qualitativa, de natureza exploratória e descritiva, com foco no registro e análise de conteúdo. O instrumento de coleta de dados foi um questionário aberto dividido em quatro eixos. Os resultados demonstram que os bibliotecários e instituição, participantes da pesquisa, revelaram um forte discurso no que diz respeito ao saber lidar com ferramentas e tecnologias, pouco elucidando sobre as relações estabelecidas entre bibliotecários e usuários, no serviço de help desk e suas afinidades com o processo de desenvolvimento de competência e mediação da informação. Conclui-se que, a partir desta análise os bibliotecários e instituições tem seus discursos pautado no caráter instrucional, havendo um desconhecimento da inter-relação da competência em informação com a mediação e do processo de mediação como basilar a troca entre usuários e bibliotecário.
Análise dimensional da Competência Informacional: bases teóricas e conceituais para reflexão
Authors: Vitorino Elizete Vieira
Published: April 2018

O artigo argumenta em favor de uma análise dimensional para os estudos em torno da Competência Informacional. É parte integrante de uma pesquisa mais ampla sobre a temática e é um dos resultados do levantamento bibliográfico já realizado. Utiliza a análise conceitual/dimensional como foco metodológico para a compreensão da Competência Informacional. Apresenta os primeiros resultados de uma pesquisa em andamento que mostra a tendência de alguns pesquisadores em investigar esta metacompetência sob o foco das dimensões. O estudo indica que há um movimento e uma convergência para analisar a Competência Informacional como uma área multidimensional e, por este motivo, investigações que se realizarem sobre esta temática, precisam considerar a análise dimensional. Conclui-se que o desenvolvimento da Competência Informacional pode ocorrer por um repertório de conteúdos relacionados e a partir da análise e compreensão das dimensões nela observadas. As reflexões realizadas a partir das dimensões identificadas sugerem possibilidades para o ensino e para a aprendizagem da informação e para o atendimento a demandas informacionais de grupos distintos, voltados à cidadania e à realidade social.
Documento digital e preservação digital: algumas considerações conceituais
Authors: Bodê Ernesto Carlos
Published: April 2018

Apresenta o histórico de desenvolvimento do documento digital e a relação com outros tipos documentais. Discute o seu papel e suas características relevantes para o entendimento da preservação digital. Considera tanto o documento digital que já nasce nesta forma, como também aqueles oriundos de processos de digitalização a partir de outros documentos em suportes tradicionais como o papel comum ou o papel fotográfico. O artigo inclui as diferenças conceituais entre documento eletrônico e documento digital e a relação entre a preservação tradicional, que se ocupa dos documentos em suportes tangíveis, e a preservação digital. Toma os conceitos de documento e preservação exarados por instituições de referência e por pesquisadores destacados.
Appropriate
Authors: Wallace Kathleen
Published: April 2018

An analysis of "appropriate" as a keyword in children's literature
Introduction: Keywords for Children’s Literature and Education
Authors: Paul Lissa , Nel Philip
Published: April 2018

Introduction: Keywords for Children’s Literature and Education
İNSAN KAYNAKLARI YÖNETİMİNİN BAĞLAMSAL (CONTEXTUAL) MODELE GÖRE STRATEJİKLEŞMESİ VE KALİTE ANLAYIŞININ AKTÖRLER ARASI İLİŞKİLERE ETKİSİ
Authors: GÜL Ertan Cem
Published: April 2018

Yönetim kavramı örgütler için önemlidir. Bu önemin
değişmezliği yanında kavramın olgusal anlamı, zamanın ruhuna göre
değişmektedir. Bu değişim, insan yönetiminde yani İnsan kaynakları yönetimi
disiplininde de karşılık bulmaktadır. Gittikçe spesifikleşen yönetsel yöntemler
ortaya atılmakta ve bu yöntemlerin etki alanı genişlemektedir. Çalışmada; İnsan
kaynakları yönetiminin Bağlamsal (Contextual) modele-yönteme göre nasıl
stratejik nitelik kazandığı ve çıktı olarak Kalite Yönetimi, ile olan ilişkisi
ortaya konulmaya çalışılacaktır.
DECISION MAKING BY SIMULATION- A CASE STUDY
Authors: Gürsel Güney
Published: April 2018

Decision making is a very
important area of research. In the era of data, the efforts to support decision
making by powerful data processing tools are becoming intense. True and in-time
decision is of great importance. For this, decision makers need qualified data
and qualified processing. Simulation is the reconstruction of real world
scenarios in the virtual environment. It makes possible to analyze the
different scenarios that is hard or dangerous to accomplish with a trial and
error method. This is a simulation case study in which a hardware maintenance
service is the subject. The aim of the study is to illustrate how simulation
can be used as a valuable decision support tool for managers and directors by
first detecting the bottleneck and then find a solution by applying different
scenarios. In this study, a hardware maintenance unit of a hospital, which is
suffering for long fixing times, is modelled. Data is collected from the system
that the hospital uses. Results show that there is a problem in the firm
service unit and it can be overcome by increasing the number of personnel.
Cuticular Wax Composition of Coconut Palms and their Susceptibility to Lethal Yellowing Disease
Authors: Arroyo-Serralta Gabriela A. , Zizumbo-Villareal Daniel , Escalante Erosa Fabiola , Peña- Rodríguez Luis M.
Published: April 2018

A number of metabolites isolated and identified from cuticular waxes have been used as chemotaxonomical markers and to explain the role of the wax layer in plant-insect and plant-pathogen interactions. Chromatographic analysis of the cuticular wax from pinnae of five coconut palm ecotypes showed that the three main components (I, II, III) in the wax can be used as chemotaxonomical markers for classification. The positive correlation found between the content of metabolites I, II, and III in the wax from the various ecotypes and their resistance or susceptibility to the lethal yellowing disease of coconut palms, did not coincide with the results obtained in an antifeedant assay. The results suggest that while the individual components do not play a significant role in the palm-insect interaction, the full composition of the cuticular wax does.
Secondary Ligand Effects on the Cytotoxicity of Several Casiopeína’s Group II Compounds
Authors: Bravo-Gómez María Elena , Dávila-Manzanilla Silvia , Flood-Garibay Jessica , Muciño- Hernández Miguel Ángel , Mendoza Ángel , García-Ramos Juan Carlos , Moreno-Esparza Rafael , Ruiz-Azuara Lena
Published: April 2018

The aim of this study is to identify the influence of the ligand aminoacidato on the antiproliferative activity against human tumor cell lines HeLa, HCT-15 and SKL-U through the analysis of a set of Cu(II) coordination compounds with general formula [Cu(4,7-dimethyl-1,10-phenanthroline)(N-O)]NO3where N-O represents several essential aminoacids. Results show that the hydrophobicity of the amino acid ligands increases the cellular uptake of copper (II) in HeLa tumor cell line, however, the increase of copper concentration inside the cell is not enough to produce significant changes in antiproliferative activity in this tumor cell line. Thus, the substituents on diimine ligand apparently play the stronger role to control the activity of these complexes. Also molecular structures of compounds 2 (Cas IIala) and 4 (Cas IInva) are presented.
Density Functional Theory Analysis of Borazyne Complexes of Ni(B3N3HnF2-n) (CO)2 (n = 0-2)
Authors: Ghiasi Reza , Hakimyoon Amir Hossein
Published: April 2018

The electronic structure and properties of Ni(B3N3HnF2-n) (CO)2 (n = 0-2) complexes have been explored using hybrid density functional B3LYP theory. Calculations indicate B-fluorinated isomers are more stable, less polarizable, and harder than N-fluorinated isomers. The aromatic nature of the borazyne rings have been analyzed by nucleus independent chemical shift (NICS). The atoms in molecules (AIM) analysis indicates that Ni-Ccarbonyl bonds distance is well correlated with the electron density of critical point (ρrcp) in all species
Infrared Irradiation-Assisted Multicomponent Synthesis of 2-Amino-3-cyano-4H-pyran Derivatives
Authors: Sánchez Arturo , Hernández Fernando , Cruz Paulo César , Alcaraz Yolanda , Tamariz Joaquín , Delgado Francisco , Vázquez Miguel A.
Published: April 2018

A simple, versatile, and efficient synthesis of 4H-pyran derivative compounds is achieved via a three-component cyclocondensation of aldehydes, malononitrile, and ethyl acetoacetate, using ammonium hydroxide as the catalyst, promoted by infrared irradiation. The present method offers several advantages, such as high yields, non hazardous reaction conditions as well as short reaction times.
Influence of Hydrophobe, Surfactant and Salt Concentrations in Hydrophobically Modified Alkali-Soluble Polymers Obtained by Solution Polymerization
Authors: Jiménez Regalado Enrique Javier , Rivera Vallejo Claudia Cecilia , Maldonado Textle Hortensia , Guerrero Ramiro , Espinosa Muñoz Jorge Félix
Published: April 2018

The viscosity of hydrophobically modified alkali-soluble polymers to different hydrophobic macromonomer concentrations in the presence of various concentrations of anionic surfactant and salt were investigated. Associative polymers containing both ionic sites and small number of hydrophobic groups were prepared, and their thickening properties in aqueous solution were investigated. Solution polymerization was used for obtained the different polymers. Relationships between hydrophobe, sodium dodecyl sulfate (SDS) and salt (NaCl) concentrations are proposed. Owing to the competition between attractive hydrophobic interaction and repulsive electrostatic interactions, such hydrophobically modified polymers exhibit various rheological behaviors in aqueous solution depending on hydrophobic macromonomer, SDS and NaCl concentrations.
Characterization of Anthocyanins from Fruits of Two Mexican Chili Peppers (Capsicum annuum L.)
Authors: Aza-González César , Ochoa-Alejo N.
Published: April 2018

Chili pepper fruits of the Árbol and Uvilla types (Capsicum annuum L.) were analyzed to characterize the anthocyanins that are synthesized and accumulated in the pericarp tissues. The aglycon delphinidin was identified as the only anthocyanidin in both chili peppers. Anthocyanins were separated and identified using HPLC-MS, and delphinidin-3-cis-coumaroylrutinoside-5-glucoside and delphinidin-3-trans-coumaroylrutinoside-5-glucoside were the most abundant components.
Study of the Influence of Microwave and Conventional Heating on the Lipase-Catalyzed Esterification of Lauric Acid with Different Alcohols
Authors: Osuna Velia , Rivero Ignacio A.
Published: April 2018

In a systematic study, three commercial lipases were used for the esterification of lauric acid with six different alcohols: methanol, ethanol, propanol, butanol, pentanol, and allyl alcohol, under conventional heating and microwave irradiation. Optimization of reaction conditions included reaction time and effect of temperature under microwave irradiation and conventional heating. The optimum reaction temperature was previously established in enzymatic esterification by conventional heating. Novozyme 435, lipase (Pseudomonas cepacia) immobilized in diatomite (PS-DI) and lipase (P. cepacia) immobilized in ceramic (PS-CI) were used in this study. The latter showed the highest activity, therefore, this enzyme was used to investigate the variation of reaction time under microwave heating. The stability of immobilized lipases under classical heating and under the microwave irradiation was studied by visual analysis of the immobilized matrix by scanning electron microscopy (SEM).
Microwave-assisted High Diastereoselective Synthesis of α-Aminophosphonates under Solvent and Catalyst Free-conditions
Authors: Tibhe Gaurao D. , Reyes-González Miguel Angel , Cativiela Carlos , Ordóñez Mario
Published: April 2018

A simple, efficient and general method has been developed for the high diastereoselective synthesis of α-aminophosphonates through “one-pot” three-component reaction of alkyl and aryl aldehydes with (S)-α-methylbenzylamine or (S)-3,3-dimethyl-2-butylamine and dimethyl phosphite (Kabachnik-Fields reaction), which proceeds in short time using microwave irradiation under solvent and catalyst free-conditions. This method could be useful in the large-scale synthesis of α-aminophosphonates in short reaction time
Drug Design Outlook by Calculation of Second Virial Coefficient as a Nano Study
Authors: Monajjemi M. , Naderi F. , Mollaamin F. , Khaleghian M.
Published: April 2018

Intermolecular potential energy surface for an interaction of drug with Na has been examined using HF level of theory with 6-31G* basis set. The name of drug is meso-tetrakis (p-sulphonatophenyl) porphyrin (here after abbreviated to TSPP) . The numbers of Na+ have a significant effect on the calculated potential energy curve (including position, depth, and width of the potential well). Counterpoise (CP) correction has been used to show the extent of the basis set superposition error (BSSE) on the potential energy curves obtained for TSPPNa. The second virial coefficients are calculated by these data.
Role of Lithium Decoration on Hydrogen Storage Potential
Authors: Pan Sudip , Chattaraj Pratim K.
Published: April 2018

Hydrogen storage potential of two sets of lithium containing systems, viz., Li-doped borazine derivatives and various bondstretch isomers of Li3Al4 - is studied at the B3LYP/6-311+G(d) level of theory occasionally supplemented by the results from the associated MP2/6-31+G(d) calculations. Negative values of interaction energy, reaction enthalpy, reaction electrophilicity, and desorption energies for the gradual hydrogen-trapping processes justify the efficacy of these systems as the hydrogen storage material. Presence of Li as well as aromaticity improves the situation. Various conceptual density functional theory based reactivity descriptors like electronegativity, hardness, and electrophilicity and the associated electronic structure principles such as the principles of maximum hardness and minimum electrophilicity lend additional support
Reactivity Indexes and O-H Bond Dissociation Energies of a Large Series of Polyphenols: Implications for their Free Radical Scavenging Activity
Authors: Pérez-González Adriana , Rebollar-Zepeda Aida Mariana , León-Carmona Jorge Rafael , Galano Annia
Published: April 2018

Several chemical descriptors have been evaluated for thirty polyphenols within the frame of the Density Functional Theory (DFT). They were used to investigate the donor and accepting electron capabilities, the fractional charge transfer feasibility, and the H transfer ability of these compounds. It was found that for deactivating free radicals Myricetin has the highest activity via H transfer, while Galangin and piceatannol are the best scavengers through the single electron transfer mechanism for nucleophilic and electrophilic free radicals, respectively.
The Role of the CH/π Weak Interaction in the Geometrical Conformation: An Aromatic Acetamide Derivative System as an Example
Authors: Ramírez José-Zeferino , Vargas Rubicelia , Padilla-Martínez Itzia I. , Flores-Huerta Anaid G. , Garza Jorge
Published: April 2018

In this work, three conformers of an aromatic amide derivative are theoretically analyzed. The theoretical methods used were based on the Kohn-Sham version of the density functional theory, considering three exchange-correlation functionals of different types: PBE, TPSS and B3LYP. The results obtained using these methods were compared to those obtained by the many-body perturbation theory to second order (MP2). All these methods where coupled with the 6-311++G(d,p) basis set. The X-ray structure was used as a starting point in the conformational search, as all the methods considered in this work had predicted that this structure would be the conformer with the highest energy, thus obtaining the first important result for this system. The second most important result discovered in this work refers to the large differences found in the predicted structures when applying DFT methods, as compared to the MP2 method. We attribute such differences to dispersion terms not included in the exchangecorrelation functionals considered; such a hypothesis is corroborated when a model system (stabilized by dispersion effects) is analyzed by applying the four theoretical methods. By incorporating dispersion effects with the exchange-correlation functional, we found they compared more favorably with the wave-function correlated method.
The Electrodonating and Electroaccepting Powers in Atoms
Authors: Orozco-Valencia Ángel Ulises , Vela Alberto
Published: April 2018

The derivations that lead to the introduction of the electrophilicity and of the electrodonating and electroaccepting powers are revisited. Special emphasis is given to the role played by the chemical potential of the bath in the definition of these global reactivity indexes. An alternative explanation to the increase of the energy when the system donates electrons is provided. It is also shown that the 2-parabolas model correctly predicts that there is no electron flow when the chemical potential of the bath, μ, is in the interval μ- < μ < μ+, in almost complete consonance with the ensemble theorem at 0 K. The electrodonating and electroaccepting powers of neutral atoms in the Periodic Table are evaluated and used to explain how the values of these indexes will distribute in the electrodonating-electroaccepting powers plane.
QSPR/QSAR Studies of 2-Furylethylenes Using Bond-Level Quadratic Indices and Comparison with Other Computational Approaches
Authors: Martinez Albelo Eugenio R. , Marrero Ponce Yovani , Barigye Stephen J. , Echeverría-Díaz Yunaimy , Pérez-Giménez Facundo
Published: April 2018

The recently introduced, non-stochastic and stochastic quadratic indices (Marrero-Ponce et al. J. Comp. Aided Mol. Des. 2006, 20, 685-701) were applied to QSAR/QSPR studies of heteroatomic molecules. These novel bond-based molecular descriptors (MDs) were used for the prediction of the partition coefficient (log P), and the antibacterial activity of 34 derivatives of 2-furylethylenes. Two statistically significant QSPR models using non-stochastic and stochastic bond-based quadratic indices were obtained (R2 = 0.971, s = 0.137 and R2 = 0.986, s = 0.096). These models showed good stability to data variation in leave-one-out (LOO) cross-validation experiment (q2 = 0.9975, sCV = 0.164 and q2 = 0.947, sCV = 0.114). The best two discriminant models computed using the non-stochastic and stochastic molecular descriptors had globally good classification of 94.12% in the training set. The external prediction sets had accuracies of 100% in both cases. The comparison with other approaches (edge- and vertexbased connectivity indices, total and local spectral moments, quantum chemical descriptors as well as with other TOMOCOMD-CARDD MDs) revealed the good performance of our method in this QSPR study. The obtained results suggest that it is possible to obtain a good estimation of physical, chemical and physicochemical properties for organic compounds with the present approach.
Transfer Hydrogenation Reactions of Photoactivatable N,N’-Chelated Ruthenium(II) Arene Complexes
Authors: Betanzos-Lara Soledad , Habtemariam Abraha , Sadler Peter J.
Published: April 2018

We show that the reaction of RuII arene chlorido complexes of the type [(η6-arene)Ru(N,N’)Cl]+ arene = p-cymene (pcym), hexamethylbenzene (hmb), indane (ind), N,N’ = bipyrimidine (bpm) and 1,10-phenanthroline (phen) with excess sodium formate generates a very stable formate adduct through spontaneous hydrolysis of the Ru-Cl bond at 310 K and pH* = 7.0. The formate adducts are also produced when RuII arene pyridine complexes of the type [(η6-arene)Ru(N,N’)(Py)]2+ (where Py = pyridine), are irradiated with UVA (λirr = 300-400 nm) or visible light (λirr = 400-660 nm) under the same conditions. The RuII arene formato adducts do not catalyse the reduction of acetone through transfer hydrogenation. However, all the complexes (except complex 2 which contains phen as the chelating ligand) can catalyse the regioselective reduction of NAD+ in the presence of formate (25 mol equiv) in aqueous solution to form 1,4-NADH. The catalytic activity is dependent on the nature of the chelating ligand. Most interestingly, the regioselective reduction of NAD+ to 1,4-NADH can be also specifically triggered by photoactivating a RuII arene Py complex.
Spectroscopic Study of the Interactions of Ruthenium-Ketoconazole Complexes of Known Antiparasitic Activity with Human Serum Albumin and Apotransferrin
Authors: Estrada Jesús G. , Sánchez-Delgado Roberto A.
Published: April 2018

The pharmacological properties of any drug are related to its ability to interact with macromolecular blood components. The interaction of human serum albumin (HSA) and apotransferrin (ATf) with six RuII complexes containing ketoconazole (KTZ), which we have previously reported to be active against Leishmania major and Trypanosoma cruzi, has been investigated by monitoring the tryptophan fluorescence intensity of each protein upon incremental addition of the complexes. All the Ru-KTZ derivatives, namely cis-fac-[RuIICl2(DMSO)3(KTZ)] (1), cis-[RuIICl2(bipy)(DMSO)(KTZ)] (2), [RuII(η6-p-cymene)Cl2(KTZ)] (3), [RuII(η6-p-cymene)(en)(KTZ)][BF4]2 (4), [RuII(η6-p-cymene)(bipy)(KTZ)][BF4]2 (5), and [RuII(η6-p-cymene)(acac)(KTZ)][BF4] (6) are able to quench the intrinsic fluorescence of HSA and ATf at 27 ºC. Analysis of the spectroscopic data using Stern-Volmer plots indicates that in both cases the quenching takes place principally through a static mechanism involving the formation of Ru complex-protein adducts; further analysis of the fluorescence data allowed the estimation of apparent association constants and the number of binding sites for each protein and each compound. The results indicate that both HSA and ATf are possible effective transporters for Ru-KTZ antiparasitic drugs.
Spectroscopic Studies and DFT Calculations of Cimetidine Complexes with Transition Metal Ions
Authors: Olea-Román Daniela , Villeda-García Juan Carlos , Colorado-Peralta Raúl , Solano-Peralta Alejandro , Sanchez Mario , Hernández-Ahuactzi Irán F. , Castillo-Blum Silvia Elena
Published: April 2018

The coordination behavior of the antiulcer drug cimetidine (cime) towards transition metal ions was investigated. The synthesis and characterization of [Cr(cime)2Cl2]Cl·3H2O, [Co(cime)Cl2]·5H2O, [Co(cime)3Cl]Cl·3H2O, [Ni(cime)Cl2(H2O)2]·H2O, [Cu(cime)Cl2]·2H2O, [Cu(cime)2Cl(H2O)]Cl·H2O, [Cu(cime)3Cl2]·3H2O, [Cu2(cime)Cl4], and [Zn(cime)Cl2]·1.5H2O are discussed, where cime acts as monodentate (imidazole N3) or bidentate ligand (N3 and S8). IR, UV-vis, EPR and NMR spectroscopies, mass spectrometry (FAB+), were employed for the characterization. In order to identify the most reactive areas of cimetidine, the electrostatic potential map of the ligand was calculated; also the structures of minimum energy of the coordination compounds were modeled using DFT (B3LYP/def2-TZVP) calculations.
One-Pot Synthesis of 1,8-Dioxodecahydroacridines and Polyhydroquinoline using 1,3-Di (bromo or chloro)-5,5-Dimethylhydantoin as a Novel and Green Catalyst under Solvent-Free Conditions
Authors: Maleki Behrooz , Tayebee Reza , Kermanian Mina , Sedigh Ashrafi Samaneh
Published: April 2018

Solvent-free, one-pot synthesis of polyhdroquinoline and 1,8-dioxodecahydroacridine derivatives have been described via Hantzsch condensation of various aldehydes, ammonium acetate with (i) cyclic 1,3-dicarbonyl compounds and ethyl acetoacetate and (ii) cyclic 1,3-dicarbonyl compounds (2 mmoles) in a very simple, efficient, and environmentally benign method using 1,3-(dibromo or dichloro)-5,5-dimethylhydantoin as a cheap, non-toxic and neutral catalyst with up to excellent yields.
Product Prediction: Intermediates Formed During Rare Earth Reactions
Authors: Castañeda Rodrigo , Chavira Elizabeth , Peralta Oscar
Published: April 2018

Thermal analyses, X-ray diffraction (XRD), and HR-XRD (High Resolution XRD) were used to identify thermal behavior products in a family of solid-state reactions involving rare earth (REE) reagents. REE where sorted in light and heavy groups. The general reactions under study were: REE2O3 + Fe2O3 + As2O3 → 2REEFeO3 +As2O3↑ and 2REE(OH)3 + Fe2O3 + As2O3 → 2REEFeO3 + As2O3↑ + 3H2O↑, REE= La, Ce, Nd, Sm, Gd, Dy, Ho, Er, and Yb. Based on the experimental results, it is possible to predict the different compounds of REE products in a series of reactions analyzing only three of the reactions, two for light REE and one for heavy REE.
Exploration of Diverse Interactions of Some Vitamins in Aqueous Mixtures of Cysteine
Authors: Nath Roy Mahendra , Chakraborti Palash
Published: April 2018

The apparent molar volume (ΦV), viscosity B-coefficient, molal refraction (R) and adiabatic compressibility (ΦK) of Nicotinic Acid, Ascorbic Acid, and Folic Acid have been determined in 0.01, 0.03, 0.05 mol∙dm-3 aqueous Cysteine solutions at 298.15 K from density (ρ), viscosity (η), refractive index (nD) and speed of sound (u) respectively. The limiting apparent molar volumes (Φ0V) and experimental slopes (S*V), derived from the Masson equation, have been interpreted in terms of solute-solvent and solute-solute interactions respectively. The viscosity data were analyzed using the Jones-Dole equation and the derived parameters A and B have also been interpreted in terms of solute-solute and solute-solvent interactions respectively in the solutions. Using the Lorentz-Lorenz equation, molal refractions (R) have been calculated. At infinite dilution, limiting apparent molar adiabatic compressibilities (Φ0K) of these vitamins were evaluated and discussed.
One-pot Synthesis of Benzo[c]acridine Derivatives Using SBA-Pr-SO3H as Nano Catalyst
Authors: Mohammadi Ziarani Ghodsi , Mousavi Somayeh , Rahimifard Mahshid , Badiei Alireza
Published: April 2018

One-pot synthesis of benzo[c]acridine derivatives via the three-component condensation reaction of aromatic aldehydes, 1-naphtylamine, and dimedone using sulfonic acid functionalized SBA-15 (SBA-Pr-SO3H) as nanoporous acid catalyst under solvent-free conditions was studied. This reaction is an efficient, green and  environmentally friendly procedure.
Determination of Nitrites in Commercial Sausages by Anthocyanins Degradation. Experimental Design and Optimization
Authors: Galán-Vidal Carlos Andrés , Castañeda-Ovando Araceli , Páez-Hernández Ma. Elena , Contreras-López Elizabeth
Published: April 2018

With the purpose of obtaining the main factors in the nitrite quantification by bleaching Roselle anthocyanins, an experimental design (23) was carried out. The control factors were ultrasound, time and temperature at two levels (−, +). Results for sausages analysis were obtained by the colorimetric method of AOAC 973.31, and the proposed spectrophotometric method. Statistical analysis show that results do not differ significantly. A better linear calibration range is obtained using this new method. The main advantage is the reagents that are used are cheaper.
Triterpenes and other Metabolites from Tibouchina urvilleana
Authors: Pérez-Castorena Ana-Lidia
Published: April 2018

The chemical study of the leaves and stems of Tibouchina urvilleana afforded triterpenes of different types: four oleanane, four ursane, one glutinane, and one taraxerane. Also, two flavonoids and two sterols were isolated. Additionally, the toxicity and topical antiinflammation activity of the extracts were tested.
Song and Mason Equation of State for Refrigerants
Authors: Mozaffari Farkhondeh
Published: April 2018

In this work, the Song and Mason equation of state has been applied to calculate the PVT properties of refrigerants. The equation of state is based on the statistical-mechanical perturbation theory of hard convex bodies. The theory has considerable predictive power, since it permits the construction of the PVT surface from the normal boiling temperature and the liquid density at the normal boiling point. The average absolute deviation for the calculated densities of 11 refrigerants is 1.1%.
Theoretical Study of the Formation of Complexes Between CO and Nitrogen Heterocycles
Authors: Lemus-Santana Adela , Hernández-Marín Elizabeth
Published: April 2018

A density functional theory study was performed to analyze the formation of complexes between CO2 and different nitrogen heterocycles such as imidazole, 2-methylimidazole, benzimidazole, and pyrazine. Two orientations of CO2 were considered: in-plane and top-on with respect to the plane of the heterocyclic ring. The in-plane complexes are more stable than their top-on counterparts, most likely due to electrostatic and Lewis acid-base interactions. The strength of the intermolecular interactions in the top-on complexes can be related to a combination of dispersion, weak electrostatic, dipole-quadrupole and quadrupole-quadrupole interactions, and to some extent to the interactions where some charge transfer from the ring to CO2 is involved. With respect to a potential use as CO2 scrubbers, imidazole and its derivatives appear to be better than pyrazine.
Hydrogen Release from NH3 in the Presence of BN Graphene: DFT Studies
Authors: Bagheri Zargham
Published: April 2018

Using density functional theory, we investigated the interactionof an NH3 molecule with a pristine and antisite defected BN sheet(g-BN) in terms of energetic, geometric, and electronic properties.The adsorption energy of NH3 on defected g-BN was calculated to bein the range of −0.70 to −2.46 eV, which is considerably more negativethan that on the pristine sheet. It was found that the adsorptionof NH3 adsorption on the defected sheet may cause the release of anH2 molecule. The electronic properties of the defected BN sheet weresignificantly changed after the adsorption process so that its HOMO/LUMO energy gap was changed from 3.31 to 3.60-4.97 eV. Moreover,the Fermi level of the defected sheet shifts to higher energies after theinteraction, which results in reduced potential barrier of the electronemission for the sheet surface, enhancing the field emission becauseof the decreased work function.
Monoenzymatic Lipase Potentiometric Biosensor for the Food Analysis Based on a pH Sensitive Graphite-epoxy Composite as Transducer
Authors: Galán-Vidal Carlos Andrés
Published: April 2018

In this paper the development of a potentiometric biosensor based on the use of the enzyme lipase immobilized in a Nafion membrane on a graphite-epoxy transducer is reported. This device has been used to quantify triglycerides in food samples from the aqueous extracts obtained by emulsion with Arabic gum. The proposed methodology does not present significant differences with the spectrophotometric determination used as contrast. This work constitutes the first report of a potentiometric biosensor based on the detection of changes of pH using a graphite-epoxy composite transducer and the first potentiometric triglyceride biosensor which is not based in ISFET transducers. The methodology designed is a simple and inexpensive alternative that minimizes the use of organic solvents without affecting the precision and accuracy of the analysis in complex food samples such as butter, chips and pastries.
Role of Different Transporting Systems in the Secretion of Alkaloids by Hairy Roots of Catharanthus roseus (L) G. Don
Authors: Loyola-Vargas Víctor Manuel
Published: April 2018

Knowledge on the biosynthetic pathways of the monoterpene alkaloids is enormous, but little is known about their mechanism of transporting system from the plant cell. There is not concrete evidence confirming the role of ABC transporters in the secretion of monoterpene indole alkaloids (MIAs) in Catharanthus roseus. Therefore, in order to determine the role of different transporting systems involved in the MIAs translocation, we employed a pharmacological approach by using transport inhibitors such as, KCN, Na3VO4, quinidine and glibenclamide in hairy root cultures of C. roseus. It was found that the accumulation of ATP drastically decreased in the presence of KCN or 100 μM acetylsalicylic acid (ASA)/100 μM KCN. The treatment with the inhibitors KCN and glibenclamide in the presence of ASA significantly increased the ajmalicine secretion compared to the control. The secretion of serpentine was undetected during the first 24 h in all the samples. Treatment with the inhibitors quinidine and glibenclamide provoked a significant reduction of serpentine secretion in the hairy roots compared to the control. Based on our results, we found evidence that ABC transporters might participate in the secretion of MIAs by C. roseus hairy roots.
Phenylboronic Acid/CuSO4 as an Efficient Catalyst for the Synthesis of 1,4-Disubstituted-1,2,3-Triazoles from Terminal Acetylenes and Alkyl Azides
Authors: López-Ruiz Heraclio
Published: April 2018

The synthesis of 1,4-disubstituted-1,2,3-triazoles from alkyl azides and terminal alkynes at room temperature and under microwave heating was attained using Cu(I), generated in-situ from copper(II) sulfate and phenylboronic acid, as catalyst. Twelve new triazoles were obtained in moderate to good yields (53-98%), and the products were obtained by crystallization from the mixture reaction without further purification.
Separation of Micro-Macrocomponent Systems: 149Pm – Nd, 161Tb-Gd, 166Ho-Dy and 177Lu-Yb by Extraction Chromatography
Authors: Monroy-Guzman F.
Published: April 2018

149Pm, 161Tb, 166Ho, and 177Lu have advisable nuclear properties to be used in radiotherapy. They can be produced by neutron irradiation of a lanthanide target followed by β- decay and a posterior radiochemical separation of micro-amounts of daughter radionuclide from macro-amounts of the parent target. In order to accomplish the radiochemical separation of micro-macro systems: Nd/149Pm, Gd/161Tb, Dy/166Ho and Yb/177Lu, this work proposes the use of an extraction chromatographic with Ln SPS resin.  Distribution coefficients and separation factors were determined and established the separation conditions of these micro-macro systems.
Synthesis of Fluorescent oligo(p-phenyleneethynylene) (OPE3) via Sonogashira Reactions
Authors: Alvarez-Hernández Alejandro
Published: April 2018

Sonogashira reactions of 4-(2,5-diiodobenzoyl)morpholine and 4-(5-bromo-2-iodobenzoyl)morpholine with arylacetylenes catalyzed by Pd2(dba)3 in DMSO allowed preparation of fluorescent oligo( p-phenyleneethynylene)s (OPE3) with fluorescence quantum yields up to 0.87. DMSO proved to be very efficient for this double Sonogashira coupling in which other solvents failed.
Enantioselective Synthesis of Isoxazolecarboxamides and their Fungicidal Activity
Authors: Go??biewski W. Marek
Published: April 2018

A series of new 3-substituted isoxazolecarboxamides have been prepared from aldehydes. The key step was a 1,3-dipolar cycloaddition reaction of nitrile oxides to a,b-unsaturated esters and amides. The cycloadditions to amides were mediated by chiral ligands and several products displayed excellent enantioselectivities. Some of the title compounds exhibited good fungicidal activities against Alternaria alternata, Botrytis cinerea, Fusarium culmorum, Phytophthora cactorum, and Rhizoctonia solani strains.