Fractional pennes' bioheat equation: theoretical and numerical studies

In this work we provide a new mathematical model for the Pennes’ bioheat equation, assuming a fractional time derivative of single order. Alternative versions of the bioheat equation are studied and discussed, to take into account the temperature-dependent variability in the tissue perfusion, and both finite and infinite speed of heat propagation. The proposed bioheat model is solved numerically using an implicit finite difference scheme that we prove to be convergent and stable. The numerical method proposed can be applied to general reaction diffusion equations, with a variable diffusion coefficient. The results obtained with the single order fractional model, are compared with the original models that use classical derivatives.

(Un)suitability of the use of pH buffers in biological, biochemical and environmental studies and their interaction with metal ions - a review

The use of buffers to maintain the pH within a desired range is a very common practice in chemical, biochemical and biological studies. Among them, zwitterionic N-substituted aminosulfonic acids, usually known as Good's buffers, although widely used, can complex metals and interact with biological systems. The present work reviews, discusses and updates the metal complexation characteristics of thirty one commercially available buffers. In addition, their impact on biological systems is also presented. The influences of these buffers on the results obtained in biological, biochemical and environmental studies, with special focus on their interaction with metal ions, are highlighted and critically reviewed. Using chemical speciation simulations, based on the current knowledge of the metal-buffer stability constants, a proposal of the most adequate buffer to employ for a given metal ion is presented.

Ferroelectric phase transitions studies in 0.5Ba(Zr0.2Ti0.8) O3-0.5(Ba0.7Ca0.3)TiO3 ceramics

The ferroelectric phase transitions in 0.5Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Ca0.3)TiO3 (BCZT 50/50) ceramics,fabricatedbyasolidstatereaction,werestudiedbyusing X-Ray diffraction, Raman spectroscopy, and measuring electric polarization, dielectric permittivity and pyroelectric current. Xraydiffraction(XRD)confirmsthecoexistenceoftetragonal(T) andrhombohedral(R)phasesatroomtemperature.Thetemperature dependence of the Raman modes frequency reveals the existenceoftwophasetransitionscorrespondingtotherhombohedral – tetragonal, and tetragonal - cubic close to 30 and 100 °C, respectively. The temperature dependence of electric polarization,pyroelectriccurrent,anddielectricpermittivityfurther supports theferroelectric (tetragonal) toparaelectric (cubic) phasetransition.Moreover,thedielectricpermittivityrevealsthe diffuseness of the phase transition and is attributed to the compositional fluctuations of different polar micro-regions.

Photolabile protection for amino acids: studies on the release from novel benzoquinolone cages

The synthesis of a novel fused nitrogen heterocycle, benzoquinolone, for evaluation as a photocleavable protecting group is described for the first time, by coupling to model amino acids (alanine, phenylalanine and glutamic acid). Conversion of the phenylalanine ester conjugate to the thionated derivative was accomplished by reaction with Lawesson’s reagent. Photocleavage studies of the carbonyl and thiocarbonyl benzoquinolone conjugates in various solvents and at different wavelengths (300, 350 and 419 nm) showed that the most interesting result was obtained at 419 nm for the thioconjugate, revealing that the presence of the thiocarbonyl group clearly improved the photolysis rates, giving practicable irradiations times for the release of the amino acids (less than 1 minute).

Combining non-dominance, objective-order and spread metric to extend firefly algorithm to multi-objective optimization

In this paper, we propose an extension of the firefly algorithm (FA) to multi-objective optimization. FA is a swarm intelligence optimization algorithm inspired by the flashing behavior of fireflies at night that is capable of computing global solutions to continuous optimization problems. Our proposal relies on a fitness assignment scheme that gives lower fitness values to the positions of fireflies that correspond to non-dominated points with smaller aggregation of objective function distances to the minimum values. Furthermore, FA randomness is based on the spread metric to reduce the gaps between consecutive non-dominated solutions. The obtained results from the preliminary computational experiments show that our proposal gives a dense and well distributed approximated Pareto front with a large number of points.

Local non-negative initial data scalar characterization of the Kerr solution

For any vacuum initial data set, we define a local, non-negative scalar quantity which vanishes at every point of the data hypersurface if and only if the data are Kerr initial data. Our scalar quantity only depends on the quantities used to construct the vacuum initial data set which are the Riemannian metric defined on the initial data hypersurface and a symmetric tensor which plays the role of the second fundamental form of the embedded initial data hypersurface. The dependency is algorithmic in the sense that given the initial data one can compute the scalar quantity by algebraic and differential manipulations, being thus suitable for an implementation in a numerical code. The scalar could also be useful in studies of the non-linear stability of the Kerr solution because it serves to measure the deviation of a vacuum initial data set from the Kerr initial data in a local and algorithmic way.

Synthesis of polyhydroxylated compounds from Derythrose: enzymatic inhibition studies

Dissertação de mestrado em Química Medicinal

Imidazo-benzocrown ether functionalised amino acids: synthesis and fluorimetric chemosensing studies with metal cations

Comunicação em painel - P59

Chemical composition, antioxidant activity and bioaccessibility studies in phenolic extracts of two Hericium wild edible species

Mushrooms are rich sources of bioactive compounds such as phenolic acids. When ingested, these molecules have to be released from the matrix to be transformed/absorbed by the organism, so that they can exert their bioactivity. Several in vitro methodologies have been developed in order to evaluate the bioavailability of bioactive compounds. Herein, two Hericium species were analyzed for their chemical composition and antioxidant activity. Furthermore, an in vitro digestion of the mushrooms and mushroom phenolic extracts was performed, and the digested samples were also submitted to antioxidant activity evaluation in order to evaluate the bioaccessibility of the phenolic acids identified in the samples. Hericium species showed similar chemical profiles (except for tocopherols), varying only in the concentration of the compounds. The phenolic extracts revealed higher antioxidant activity than the in vitro digested samples, meaning that this process decrease the antioxidant properties of the extract/mushroom. Nevertheless, phenolic acids were found in the digested samples, meaning that those molecules are bioaccessible.

Synthesis, antiangiogenesis evaluation and molecular docking studies of 1-Aryl-3-[(thieno[3,2-b]pyridin-7-ylthio)phenyl]ureas: Discovery of a new substitution pattern for type II VEGFR-2 Tyr kinase inhibitors

The synthesis and biological evaluation of novel 1-aryl-3-[2-, 3- or 4-(thieno[3,2-b]pyridin-7-ylthio)phenyl]ureas 3, 4 and 5 as VEGFR-2 tyrosine kinase inhibitors, are reported. The 1-aryl-3-[3-(thieno[3,2-b]pyridin-7-ylthio)phenyl]ureas 4a-4h, with the arylurea in the meta position to the thioether, showed the lowest IC50 values in enzymatic assays (10-206 nM), the most potent compounds 4d-4h (IC50 10-28 nM) bearing hydrophobic groups (Me, F, CF3 and Cl) in the terminal phenyl ring. A convincing rationalization was achieved for the highest potent compounds 4 as type II VEGFR-2 inhibitors, based on the simultaneous presence of: (1) the thioether linker and (2) the arylurea moiety in the meta position. For compounds 4, significant inhibition of Human Umbilical Vein Endothelial Cells (HUVECs) proliferation (BrdU assay), migration (wound-healing assay) and tube formation were observed at low concentrations. These compounds have also shown to increase apoptosis using the TUNEL assay. Immunostaining for total and phosphorylated (active) VEGFR-2 was performed by Western blotting. The phosphorylation of the receptor was significantly inhibited at 1.0 and 2.5 microM for the most promising compounds. Altogether, these findings point to an antiangiogenic effect in HUVECs.

Experimental and numerical studies of hybrid PCM embedded in plastering mortar for enhanced thermal behaviour of buildings

This paper proposes a methodology for improvement of energy efficiency in buildings through the innovative simultaneous incorporation of three distinct phase change materials (here termed as hybrid PCM) in plastering mortars for façade walls. The thermal performance of a hybrid PCM mortar was experimentally evaluated by comparing the behaviour of a prototype test cell (including hybrid PCM plastering mortar) subjected to realistic daily temperature profiles, with the behaviour of a similar prototype test cell, in which no PCM was added. A numerical simulation model was employed (using ANSYS-FLUENT) to validate the capacity of simulating temperature evolution within the prototype containing hybrid PCM, as well as to understand the contribution of hybrid PCM to energy efficiency. Incorporation of hybrid PCM into plastering mortars was found to have the potential to significantly reduce heating/cooling temperature demands for maintaining the interior temperature within comfort levels when compared to normal mortars (without PCM), or even mortars comprising a single type of PCM.

In vitro and in vivo studies of temozolomide loading in zeolite structures as drug delivery systems for glioblastoma

Zeolites Y (faujasite) and MOR (mordonite) were used as hosts for temozolomide (TMZ), a current good-standard chemotherapeutic agent used in the treatment of glioblastoma brain tumors. TMZ was loaded into zeolites by liquid-phase adsorption at controlled pH. FTIR, 1H NMR, MS, SEM, UV/vis and chemical analysis demonstrated the successful loading of TMZ into zeolite hosts. The hydrolysis of TMZ in MTIC (TMZ metabolite) after the preparation of drug delivery systems (DDS) was observed in simulated body fluid. The effect of zeolites and DDS were evaluated on the viability of glioblastoma cell lines. Unloaded Y zeolite presented toxicity to cancer cells in contrast to MOR. In accordance, the best results in potentiation of the TMZ effect was obtained with MOR. We found that mordonite loaded with 0.026 mmol of TMZ was able to decrease the half maximal inhibitory concentrations (IC50) at least 3-fold in comparison to free temozolomide both in vitro and in vivo.

Looking for mechanisms regulating lung growth in CDH: rat and human studies

Tese de Doutoramento em Ciências da Saúde

Development of a model for occupational risk acceptance criteria definition in industrial settings

Doctoral Dissertation for PhD degree in Industrial and Systems Engineering