Metal binding selectivity of oxa-aza macrocyclic ligand: a DFT study of first- and second-row transition metal for four coordination systems

A detailed theoretical study of the 1,7,1l,17-tetraoxa-2,6,12,16-tetraaza-cycloeicosane ligand ([20]AneN(4)O(4)) coordinated to Fe2+, Co2+, Ni2+, Ru2+, Rh2+, and Pd2+ transition metal ions was carried out with the B3LYP method. Two different cases were performed: when nitrogen is the donor atom (1a (q) ) and also with the oxygen as the donor atom (1b (q) ). For all the cases performed in this study 1a (q) structures were always more stable than the 1b (q) ones. Considering each row is possible to see that the energy increases with the increase of the atomic number. The M2+ cation binding energies for the 1a (q) complexes increase with the following order: Fe2+ < Ru2+ < Co2+ < Ni2+ < Rh2+ < Pd2+.

White paper sobre Open Source, Open Access, open Standards e o futuro da catalogação

The discussions on the future of cataloging has received increased attention in the last ten years, mainly due to the impact of rapid development of information and communication technologies in the same period, which has provided access to the Web anytime, anywhere. These discussions revolve around the need for a new bibliographic framework to meet the demand of this new reality in the digital environment, ie how libraries can process, store, deliver, share and integrate their collections (physical, digital or scanned), in current post-PC era? Faced with this question, Open Access, Open Source and Open Standards are three concepts that need to receive greater attention in the field of Library and Information Science, as it is believed to be fundamental elements for the change of paradigm of descriptive representation, currently based conceptually on physical item rather than intellectual work. This paper aims to raise and discuss such issues and instigate information professionals, especially librarians, to think, discuss and propose initiatives for such problems, contributing and sharing ideas and possible solutions, in multidisciplinary teams. At the end is suggested the effective creation of multidisciplinary and inter-institutional study groups on the future of cataloging and its impact on national collections, in order to contribute to the area of descriptive representation in national and international level

Interaction of chitosan and mucin in a biomembrane model environment

Chitosans have been widely exploited in biological applications, including drug delivery and tissue engineering, especially owing to their mucoadhesive properties, but the molecular-level mechanisms for the chitosan action are not known in detail. It is believed that chitosan could affect the mucus by interacting with the proteins mucins, in a process mediated by the cell membrane. In this study we used Langmuir monolayers of dimyristoylphosphatidic acid (DMPA) as simplified membrane models to investigate the interplay between the activity of mucins and chitosan. Surface pressure and surface potential measurements were performed with DMPA monolayers onto which chitosan and/or mucin was adsorbed. We found that the expanding effect from mucin was considerably reduced when chitosan was injected after mucin had been adsorbed on the DMPA monolayer. The results were consistent with the formation of complexes between mucin and chitosan, thus highlighting the importance of electrostatic interactions. Furthermore, chitosan could remove mucin that was co-deposited along with DMPA in Langmuir-Blodgett (LB) films, which could be ascribed to molecular-level interactions between chitosan and mucin inferred from the FTIR spectra of the LB films. In conclusion, the results with Langmuir and LB films suggest that electrostatic interactions are crucial for the mucoadhesive mechanism, which is affected by the complexation between chitosan and mucin. (C) 2012 Elsevier Inc. All rights reserved.

Periódicos de Ciência da Informação nas bases de dados internacionais

PO artigo demonstra as interações entre algumas bases de dados internacionais na disponibilização de periódicos da área de Ciência da Informação. Para isso, foram investigadas seis bases de dados com acesso a texto completo dentro da área de Ciência da Informação. Foram elas: Web of Science, Scopus, Library, Information Science & Technology Abstracts, Information Science & Technology Abstracts, Library Literature Information Science – full text e Library Information Science Abstract. No desenvolvimento da pesquisa foram utilizados conceitos, princípios e equações da ‘teoria ingênua dos conjuntos’, o que permitiu observar as bases de dados como conjuntos compostos por elementos, aqui considerados os títulos de periódicos, bem como conferir consistência aos resultados. A análise dos dados foi dividida em três etapas, a saber: a) a primeira priorizou o cruzamento entre as duas maiores bases de dados utilizadas para levantamento bibliográfico (Web of Science e Scopus), seguido do cruzamento com a mais utilizada na Ciência da Informação, a Library and Information Science Abstracts; b) a segunda etapa tratou somente do cruzamento das bases especialistas da área; c) a terceira e última etapa tratou da interseção de todas as bases de dados do estudo. O resultado mostra que 10 títulos de periódicos constituem a interseção dos seis conjuntos de bases de dados. Foi possível identificar, também, o número de periódicos disponibilizados exclusivamente por uma base de dados, demonstrando que as necessidades de pesquisas bibliográficas exaustivas passam, obrigatoriamente, pelo levantamento em todas as bases de dados aqui elencadas.