Febrifugine derivative antimalarial activity: quantum mechanical predictors

Plasmodium falciparum resistant strain development has encouraged the search for new antimalarial drugs. Febrifugine is a natural substance with high activity against P. falciparum presenting strong emetic property and liver toxicity, which prevent it from being used as a clinical drug. The search for analogues that could have a better clinical performance is a current topic. We aim to investigate the theoretical electronic structure by means of febrifugine derivative family semi-empirical molecular orbital calculations, seeking the electronic indexes that could help the design of new efficient derivatives. The theoretical results show there is a clustering in well-defined ranges of several electronic indexes of the most selective molecules. The model proposed for achieving high selectivity was tested with success.

Studying nanotoxic effects of CdTe quantum dots in Trypanosoma cruzi

Semiconductor nanoparticles, such as quantum dots (QDs), were used to carry out experiments in vivo and ex vivo with Trypanosoma cruzi. However, questions have been raised regarding the nanotoxicity of QDs in living cells, microorganisms, tissues and whole animals. The objective of this paper was to conduct a QD nanotoxicity study on living T. cruzi protozoa using analytical methods. This was accomplished using in vitro experiments to test the interference of the QDs on parasite development, morphology and viability. Our results show that after 72 h, a 200 μM cadmium telluride (CdTe) QD solution induced important morphological alterations in T. cruzi, such as DNA damage, plasma membrane blebbing and mitochondrial swelling. Flow cytometry assays showed no damage to the plasma membrane when incubated with 200 μM CdTe QDs for up to 72 h (propidium iodide cells), giving no evidence of classical necrosis. Parasites incubated with 2 μM CdTe QDs still proliferated after seven days. In summary, a low concentration of CdTe QDs (2 μM) is optimal for bioimaging, whereas a high concentration (200 μM CdTe) could be toxic to cells. Taken together, our data indicate that 2 μM QD can be used for the successful long-term study of the parasite-vector interaction in real time.

Theoretical investigation of electronic excitation transfer between chlorophylls in light-harvesting antenna of photosystem ii using quantum computers

The excitation energy transfer between chlorophylls in major and minor antenna complexes of photosystem II (PSII) was investigated using quantum Fourier transforms. These transforms have an important role in the efficiency of quantum algorithms of quantum computers. The equation 2n=N was used to make the connection between excitation energy transfers using quantum Fourier transform, where n is the number of qubits required for simulation of transfers and N is the number of chlorophylls in the antenna complexes.

Probing the (empirical) quantum structure embedded in the periodic table with an effective Bohr model

The atomic shell structure can be observed by inspecting the experimental periodic properties of the Periodic Table. The (quantum) shell structure emerges from these properties and in this way quantum mechanics can be explicitly shown considering the (semi-)quantitative periodic properties. These periodic properties can be obtained with a simple effective Bohr model. An effective Bohr model with an effective quantum defect (u) was considered as a probe in order to show the quantum structure embedded in the Periodic Table. u(Z) shows a quasi-smoothed dependence of Z, i.e., u(Z) ≈ Z2/5 - 1.

GLOBAL AND LOCAL REACTIVITY DESCRIPTORS FOR PICLORAM HERBICIDE: A THEORETICAL QUANTUM STUDY

In this work, we studied the reactivity of picloram in the aqueous phase at the B3LYP/6-311++G(2d,2p) and MP2/6-311++G(2d,2p) levels of theory through global and local reactivity descriptors. The results obtained at the MP2 level indicate that the cationic form of picloram exhibits the highest hardness while the anionic form is the most nucleophilic. From the Fukui function values, the most reactive site for electrophilic and free radical attacks are on the nitrogen in the pyridine ring. The more reactive sites for nucleophilic attacks are located on the nitrogen atom of the amide group and on the carbon atoms located at positions 2 and 3 in the pyridine ring.

Ajuste do modelo de Schumacher e Hall e aplicação de redes neurais artificiais para estimar volume de árvores de eucalipto

Objetivou-se, neste trabalho, avaliar o ajuste do modelo volumétrico de Schumacher e Hall por diferentes algoritmos, bem como a aplicação de redes neurais artificiais para estimação do volume de madeira de eucalipto em função do diâmetro a 1,30 m do solo (DAP), da altura total (Ht) e do clone. Foram utilizadas 21 cubagens de povoamentos de clones de eucalipto com DAP variando de 4,5 a 28,3 cm e altura total de 6,6 a 33,8 m, num total de 862 árvores. O modelo volumétrico de Schumacher e Hall foi ajustado nas formas linear e não linear, com os seguintes algoritmos: Gauss-Newton, Quasi-Newton, Levenberg-Marquardt, Simplex, Hooke-Jeeves Pattern, Rosenbrock Pattern, Simplex, Hooke-Jeeves e Rosenbrock, utilizado simultaneamente com o método Quasi-Newton e com o princípio da Máxima Verossimilhança. Diferentes arquiteturas e modelos (Multilayer Perceptron MLP e Radial Basis Function RBF) de redes neurais artificiais foram testados, sendo selecionadas as redes que melhor representaram os dados. As estimativas dos volumes foram avaliadas por gráficos de volume estimado em função do volume observado e pelo teste estatístico L&O. Assim, conclui-se que o ajuste do modelo de Schumacher e Hall pode ser usado na sua forma linear, com boa representatividade e sem apresentar tendenciosidade; os algoritmos Gauss-Newton, Quasi-Newton e Levenberg-Marquardt mostraram-se eficientes para o ajuste do modelo volumétrico de Schumacher e Hall, e as redes neurais artificiais apresentaram boa adequação ao problema, sendo elas altamente recomendadas para realizar prognose da produção de florestas plantadas.

Use of cereal bars with quinoa (Chenopodium quinoa W.) to reduce risk factors related to cardiovascular diseases

Quinoa is considered a pseudocereal with proteins of high biological value, carbohydrates of low glycemic index, phytosteroids, and omega-3 and 6 fatty acids that bring benefits to the human health. The purpose of this study was to investigate the effects of quinoa on the biochemical and anthropometric profile and blood pressure in humans, parameters for measuring risk of cardiovascular diseases. Twenty-two 18 to 45-year-old students were treated daily for 30 days with quinoa in the form of a cereal bar. Blood samples were collected before and after 30 days of treatment to determine glycemic and biochemical profile of the group. The results indicated that quinoa had beneficial effects on part of the population studied since the levels of total cholesterol, triglycerides, and LDL-c showed reduction. It can be concluded that the use of quinoa in diet can be considered beneficial in the prevention and treatment of risk factors related to cardiovascular diseases that are among the leading causes of death in today's globalized world. However, further studies are needed to prove the benefits observed.

Application of roasted rice bran in cereal bars

The objective of this study was to evaluate the viability of using microwave-roasted rice bran as an ingredient in high-fiber cereal bars to obtain a product with good acceptability. The influence of the rice flakes, corn flakes, and roasted rice bran levels on the physical and chemical characteristics of the cereal bars was studied. The overall acceptability of three selected formulations was also evaluated. An increase in the roasted rice bran level in the formulation reduced the force of rupture and water activity, resulted in intermediate density, and caused darkening of the bars. The contents of lipid and total dietary fiber were higher in the formulation with the highest rice bran content, which was therefore classified as functional food. The formulation containing 0.34; 0.32; and 0.34 roasted rice bran, rice flakes, and corn flakes, respectively, seemed to be the best outcome. Cereal bars with roasted rice bran levels between 10 and 20% were accepted by consumers.

Stability of cassava flour-based food bars

The consumption of Brazilian cassava has been reduced due to a lack of adjustment to the modern lifestyle. To reverse this trend, new products could be developed specifically targeted to high-value niche markets. Cereal bars stand out as fast food high in nutritional value. A bar formula mimicking cereal bars was prepared using a mixture of Brazilian cassava flour, hydrogenated vegetable fat, dried bananas, ground cashew nuts, and glucose syrup. After being pressed, the bars were dried for 1 hour at 65 °C, packaged in films, and stored under ambient conditions. Its stability was continuously monitored for 210 days in order to ensure its safety and enable its introduction to the market. Texture loss was observed in the packed bars after 90 days of storage, but the sensory characteristics allowed the testers to perceive this tendency after only 30 days of storage. However, chemical, physical, and microbial analyses confirmed that the bars were safe for consumption for 180 days. The results showed that a 45 g cassava flour-based bar enriched with nuts and dried fruits can meet 6% of the recommended daily fiber intake with a caloric value between that of the common cereal bar and that of an energy bar. Adapting the formula with ingredients (fruits, nuts) from different regions of Brazil may add value to this traditional product as a fast food.

Oxidative stability of cereal bars made with fruit peels and baru nuts packaged in different types of packaging

Food industries have been concerned about managing the waste generated by their production processes in order to minimize environmental impacts and also about the development of formulations with different and innovative ingredients such as fruits from the Brazilian savanna. Seeking to meet the expectations of consumers who desire healthy and practical products, this study aimed to evaluate the oxidative stability and the variations in chemical composition and antioxidant potential of cereal bars made with fruit peels and baru nuts packaged in different types of packaging. The bars formulated were packed in four different types of packaging: laminated without vacuum (LWV), transparent without vacuum (TWV), transparent under vacuum (TV), and laminated under vacuum (LV); they were subsequently analyzed for proximate composition, fatty acid profiles, antioxidant activity, and oxidative capacity. The results showed that the cereal bars made with fruit peel and baru are sources of protein, dietary fiber, and fat, especially unsaturated fatty acids such as oleic and linoleic acids. The cereal bars exhibited oxidative stability up to 120 days of storage, and the type of packaging was not significant for the variables evaluated; therefore, they can be stored in low cost packaging such as transparent packaging without vacuum for a period of 120 days.

Development and chemical and sensory characterization of pumpkin seed flour-based cereal bars

Pumpkin (Cucurbita maxima), popularly known as squash, is a widely grown vegetable in Brazil. In this study, pumpkin seed flours (PSF) with different granulometries were used: PSF 1 (medium granulometry) and PSF 2 (coarse granulometry) in the preparation of cereal bars (CB) with different combinations with brown oats. Five formulations were prepared: CB-1 (control - 25% brown oats and 0% PSF); CB-2 (12.5% PSF 1 and 12.5% brown oats); CB-3 (25% PSF 1 and 0% brown oats); CB-4 (12.5% PSF 2 and 12.5% brown oats); and CB-5 (25% PSF 2 and 0% brown oats). The acceptance test results were analyzed in a conventional preference mapping which indicated that the bars CB-2 and CB-5 received mostly the maximum hedonistic score. With the objective of developing a cereal bar replacing oats with PSF, the bars CB-2 and CB-5 were compared to the conventional bar CB-1. The cereal bars CB-2 and CB-5 showed an increase in crude protein (87.5% and 62.5%) and in dietary fiber (77% and 44%), respectively. These results allowed the classification of CB-2 and CB-5 as fiber sources; they can, therefore, be classified as light products according to the Brazilian legislation.

Effect of adding flours from marolo fruit (Annona crassiflora Mart) and jerivá fruit (Syagrus romanzoffiana Cham Glassm) on the physicals and sensory characteristics of food bars

Abstract The marolo (Annona crassiflora Mart.) and jerivá (Syagrus romanzoffiana Cham Glassm) fruits grow in the Cerrado biome, and have important sensory and nutritional characteristics. These fruits are eaten fresh or processed and embedded in ice cream, candy, juices, and liquors. However, their use is very limited and is localized exclusively to their native region. The aim of this study was to evaluate the use of these fruits in food consumer products to improve the nutritional patterns of consumers and extend knowledge thereof. To do this, different levels (0%, 5%, 10%, 15%, and 20%) of flour derived from the marolo and jerivá fruits were incorporated into food bars, which were then characterized in terms of their physical of the texture (TPA), porosity, color and sensorial properties. The food bars enriched with marolo and jerivá flours had an intense yellow color and increased hardness relative to the control bars; the porosity of the bars progressively decreased as the amount of flour added increased. The sensorial analysis in the snack bars developed added with the fruits flour no was influence by incorporation this component, showed good averages for the scores evaluated.