Topological Properties
Mostrando 1-12 de 95 artigos, teses e dissertações.
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1. A New Synthetic Route and Comprehensive Topological Study of a Benzimidazole Derivative
Benzimidazole and its derivatives are molecules that have diverse biological properties, therefore we synthesized and studied a new benzimidazole to understand their physical/chemical properties. The compound was obtained through a new synthetic route, using graphite oxide, in the absence of solvent, with crystalline packaging supported by C-H…N and C-H…
Journal of the Brazilian Chemical Society. Publicado em: 2022
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2. Synthesis and Molecular Modeling Study of Two Bromo-Dimethoxybenzaldehydes
This work describes the synthesis, molecular structure, and packaging of the compounds 6-bromo-2,3-dimethoxybenzaldehyde (6-BRB) and 5-bromo-2,3-dimethoxybenzaldehyde (5 BRB). Characterization in the solid-state was carried out by X-ray diffraction, and the analysis of the interactions was described by the Hirshfeld surface, which helps in understanding the
Journal of the Brazilian Chemical Society. Publicado em: 2022
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3. GRAPHEN-PHENYL-NH2 AS NANOCARRIER: A DENSITY FUNCTIONAL THEORY STUDY
Recently, graphene and modified graphene as one of the most suitable and the most important carbon nanomaterials have been introduced for drug delivery. In this paper, we have studied the binding characteristics of the EDC-NHS cross-linking process of graphene-phenyl-NH2 and 5-aminolevulinic acid (ALA) drug in both gas and solvent phases by density functiona
Química Nova. Publicado em: 2022
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4. Gene regulatory network inference and analysis of multidrug-resistant Pseudomonas aeruginosa
BACKGROUND Healthcare-associated infections caused by bacteria such as Pseudomonas aeruginosa are a major public health problem worldwide. Gene regulatory networks (GRN) computationally represent interactions among regulatory genes and their targets. They are an important approach to help understand bacterial behaviour and to provide novel ways of overcomi
Mem. Inst. Oswaldo Cruz. Publicado em: 05/08/2019
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5. Schinus terebinthifolius: phenolic constituents and in vitro antioxidant, antiproliferative and in vivo anti-inflammatory activities
ABSTRACT Schinus terebinthifolius Raddi, Anacardiaceae, native to Brazil, is referred to as "pimento-rosa" and is used to treat inflammatory disease in folk medicine. Studies have reported important pharmacological properties, but these effects have still not been fully exploited. This study reports that the crude extract and isolated compounds of S. terebin
Rev. bras. farmacogn.. Publicado em: 2017-08
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6. Opto-electronic Properties of Nano-electronic Materials
Nanoelectronic is nanotechnology applied in the context of electronic circuits and systems. Molecular electronic, which is supposed to replace silicon electronic in the future, is an incipient branch of Nanotechnology which focusing on the organic molecules. Since recognizing and examining this family of Nanostructures needs a long time and very expensive, a
Mat. Res.. Publicado em: 13/07/2017
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7. Development of a computational instrument using a lagrangian particle method for physics teaching in the areas of fluid dynamics and transport phenomena
Abstract Particle methods are an alternative to the traditional mesh Eulerian methods for solution of fluid dynamics and transport phenomena problems. The Lagrangian Meshless Smoothed Particle Hydrodynamics (SPH) method presents advantages compared to mesh methods as a better visualisation of the spatio-temporal evolution of the flow (and the fluid propertie
Rev. Bras. Ensino Fís.. Publicado em: 27/04/2017
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8. Molecular descriptors of benzenoid systems
Molecular descriptors are being widely used in QSAR/QSPR studies in chemistry and drug designing as well as modeling of compounds. Different topological descriptors have been formulated to investigate the physio chemical properties and chemical reactivity of compounds. In this article we gave exact relations for first and second Zagreb index, hyper Zagreb in
Quím. Nova. Publicado em: 2017-02
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9. Glass Forming Ability and Mechanical Properties of Zr57.52Co21.24Al9.24Ag12 bulk metallic glass
The effect of the partial substitution of Al for Ag in the glass forming ability (GFA) of the Zr57.52Co21.24Al21.24-xAgx (x = 8, 10, 12, and 14 at. %) family alloy are reported and discussed. Cylindrical and conical ingots were obtained using the suction casting technique. It was found that the Zr57.52Co21.24Al9.24Ag12 alloy showed a glassy structure, with a
Mat. Res.. Publicado em: 10/10/2016
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10. A proposal towards resilient complex networks through evaluation and adaptation mechanisms
Attacks and failures tolerance of complex networks is related to the concept of vulnerability in different contexts, from biology and sociology to computer science and physics. Studies have revealed that the topologies of these networks are inherently vulnerable to failures of central elements. Complex adaptive systems, emergent in nature, are considered mor
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 12/03/2012
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11. Estudos de QSAR 2D baseados em descritores topológicos e fragmentos moleculares para uma série de derivados azólicos ativos contra Candida albicans
Azole derivatives are the main therapeutical resource against Candida albicans infection in immunocompromised patients. Nevertheless, the widespread use of azoles has led to reduced effectiveness and selection of resistant strains. In order to guide the development of novel antifungal drugs, 2D-QSAR models based on topological descriptors or molecular fragme
Química Nova. Publicado em: 2012
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12. Tendência de formação de fase amorfa em ligas a base de magnésio para biomaterial temporário / Evaluation of the glass forming ability in mg-zn-ca alloys for biomedical application
Mg alloys have attracted attention as potential implant material because of their good mechanical properties, biocompatibility and biodegradation properties. However corrosion of these alloys causes intense release of hydrogen gas which is not desirable for biomedical applications. Zberg et. al. reported a significant reduction in hydrogen evolution in Mg-Zn
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 24/10/2011