a b s t r a c tQuinoxaline derivatives are an important class of heterocycle compounds, where N replaces some carbon atoms in the ring of naphthalene. Its molecular formula is C 8 H 6 N 2 , formed by the fusion of two aromatic rings, benzene and pyrazine. It is rare in natural state, but their synthesis is easy to perform.In this review the State of the Art will be presented, which includes a summary of the progress made over the past years in the knowledge of the structure and mechanism of the quinoxaline and quinoxaline derivatives, associated medical and biomedical value as well as industrial value.Modifying quinoxaline structure it is possible to obtain a wide variety of biomedical applications, namely antimicrobial activities and chronic and metabolic diseases treatment.

Abstract:The increasing miniaturization of devices creates the need for adequate power sources and direct methanol fuel cells (DMFC) are a strong option in the various possibilities under current development. DMFC catalysts are mostly based on platinum, for its outperformance in three key areas (activity, selectivity and stability) within methanol oxidation framework. However, platinum poisoning with products of methanol oxidation led to the use of alloys. Ruthenium-platinum alloys are preferred catalysts active phases for methanol oxidation from an industrial point of view and, indeed, ruthenium itself is a viable catalyst for this reaction. In addition, the route of methanol decomposition is crucial in the goal of producing H 2 from water reaction with methanol. However, the reaction pathway remains elusive and new approaches, namely in computational methods, have been ensued to determine it. This article reviews the various recent theoretical approaches for determining the pathway of methanol decomposition, and systematizes their validation with experimental data, within methodological context.

A B S T R A C TTransdermal biotechnologies are an ever increasing field of interest, due to the medical and pharmaceutical applications that they underlie. There are several mathematical models at use that permit a more inclusive vision of pure experimental data and even allow practical extrapolation for new dermal diffusion methodologies. However, they grasp a complex variety of theories and assumptions that allocate their use for specific situations. Models based on Fick's First Law found better use in contexts where scaled particle theory Models would be extensive in time-span but the reciprocal is also true, as context of transdermal diffusion of particular active compounds changes. This article reviews extensively the various theoretical methodologies for studying dermic diffusion in the rate limiting dermic barrier, the stratum corneum, and systematizes its characteristics, their proper context of application, advantages and limitations, as well as future perspectives.

Methanol decomposition is one of the key reactions in direct methanol fuel cell (DMFC) state-of-the-art technology, research, and development. However, its mechanism still presents many uncertainties, which, if answered, would permit us to refine the manufacture of DMFCs. The mechanism of methanol decomposition on ruthenium surfaces was investigated using density functional theory and a periodic supercell approach. The possible pathways, involving either initial C–H, C–O or O–H scission, were defined from experimental evidence regarding the methanol decomposition on ruthenium and other metallic surfaces. The study yielded the O–H scission pathway as having both the most favorable energetics and kinetics. The computational data, which present a remarkable closeness with the experimental results, also indicate methanol adsorption, the starting point in all possible pathways, to be of weak nature, implying a considerable rate of methanol desorption from the ruthenium, compromising the reaction.

Quantitative Structure-Activity Relationship (QSAR) models are becoming one of the most interesting fields for developing therapeutics and therapeutics related patents. At present, QSAR methodologies comprise a series of possibilities, including joining forces with machine learning methods and increasing even more the swiftness they might bring to the prospective development of therapeutics in the Health Sciences scope. Areas covered: After evaluating the period from 2010 to early 2018, the areas covered by the reviewed QSAR based therapeutics patents comprise three main fields (drug development, risk assessment and novel QSAR methodologies), and several areas, from cancer and cancer related symptomatology to neurodegenerative diseases, such as Parkinson's disease, or even monitoring several chemical particles carrier-mediums or interface frontiers. Expert opinion: Among the several conclusions drawn from this reviewing, some pertain to the near future of investigative research on QSAR based inventions for therapeutic purposes, while others include the prospective of an even more grown interest on cytotoxicity assessment with in silico models and protocols. Further, the type of compounds described in these types of patents is likely to see an increase in neurodegenerative diseases therapeutics, as the novel methodologies meet the challenging global health needs as human life expectancy increases.

At the core of the development of more efficient and reliable Fuel Cells (FC) there are several essential chemical reactions, namely the carbon monoxide (CO) oxidation. This reaction is a...

Bioactive peptides participate in numerous metabolic functions of living organisms and have emerged as potential therapeutics on a diverse range of diseases. Albeit peptide design does not go without challenges, overwhelming advancements on in silico methodologies have increased the scope of peptide-based drug design and discovery to an unprecedented amount. Within an in silico model versus an experimental validation scenario, this review aims to summarize and discuss how different in silico techniques contribute at present to the design of peptide-based molecules. Published in silico results from 2014 to 2018 were selected and discriminated in major methodological groups, allowing a transversal analysis, promoting a landscape vision and asserting its increasing value in drug design.

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