Extração do corante do fruto de castanhola (Terminalia catappa Linn) e estudos dos seus compostos fenólicos, antocianinas e atividade antioxidante

The Terminalia catappa Linn belonging to Combretaceae family, popularly known as castanets, has fruits consists of a fleshy pulp, rounded seed and a very hard shell. The natural pigmentation existing in the fruit of castanet indicates the presence of anthocyanins, phenolic nature components belonging to the group of flavonoids, which have antioxidant activity. This research was conducted with the castanets and aimed to the study of factors influencing the extraction of dyes from its pulp. The extracts were obtained using a reactor enjaquetado by solid-liquid extraction. The factors were evaluated as temperature, time, solvent ratio and pH extraction. Adopting a factorial design of 24 , with 4 repetitions at the central point, the effects of these factors on the extraction process were analyzed using Statistica 7.0 software. The antioxidant activity (AA), the content of phenolic compounds (CFT) and the total monomeric anthocyanin content (AMT) were evaluated as response variables planning. Statistical analysis of the results, the effects that influenced the extraction were different for each response (CFT, AMT and AA). However, the pH was significant for the extraction of all compounds. The kinetic behavior of the dye extraction was also studied for phenolic compounds, monomeric anthocyanins and antioxidant activity, in which the equilibrium was reached after 90 minutes of extraction. To study the stability of anthocyanins temperature was the factor that most influenced the stability, however the concentration and pH also played a part.

Estudos de distúrbios ionosféricos propagantes de larga escala (LSTID’S) na região equatorial durante grandes tempestades magnéticas: estudo de casos

The Ionospheric Disturbances – TIDs – are irregularities on the ionospheric plasma propagating in speeds in the order of tens to a few hundreds of meters per second. This present study detected and characterized the TIDs of LSTIDs (Large Scale Travelling Ionospheric Disturbance) type at low latitudes during intense geomagnetic storms and its propagation over the Brazilian sector. This work also shows as being the first to report systematically propagation of gravity waves over Natal. For this purpose, we used ionospheric records obtained from type of digisonde CADI (Canadiam Advanced Digital Ionosonde) located in Natal and the type DSP (Digisonde Portable Souder) located in Cachoeira Paulista, Fortaleza and São Luis, whereupon we used a dataset of 12 years collected by INPE (National Institute of Space Research). In this study, both calm days, that preceded the storms, and the geomagnetically disturbed days were related during the years 2000 and 1012, which cover a period of maximum and minimum solar activity. And it is presented the variations that happened in the electron density from region F of the ionosphere over the Brazilian sector, especially near the Equator (Natal, Fortaleza and São Luis), caused by ionospheric disturbances in the equatorial region during intense geomagnetic storms, because, as we know of the literature in this area, this phenomenon contributes positively to the emergence of LSTIDs in the auroral region, which may move to the equatorial region where a few cases have been documented and studied systematically. From the observation of signatures if TIDs in ionogram records, a study of the morphology of these events was performed and compared with the main characteristics of the wave of this phenomenon during great magnetic storms, i.e., DST <(-200 nT) and KP > 6. Thus, we obtained the main characteristics of TIDs over our region, i.e., period, vertical wavelength, phase and propagation speed, as well as the delay of these disturbances compared to the beginning of the magnetic storms to the Brazilian Sector.

Novos protocolos teóricos utilizados nos estudos das ligações hidrogênio-hidrogênio, na estabilidade do tetraedrano, seus derivados e das reações de diels-alder e na quantificação da afinidade de fármacos

This thesis was performed in four chapters, at the theoretical level, focused mainly on electronic density. In the first chapter, we have applied an undergraduate minicourse of Diels-Alder reaction in Federal University of Rio Grande do Norte. By using computational chemistry tools students could build the knowledge by themselves and they could associate important aspects of physical-chemistry with Organic Chemistry. In the second chapter, we studied a new type of chemical bond between a pair of identical or similar hydrogen atoms that are close to electrical neutrality, known as hydrogen-hydrogen (H-H) bond. In this study performed with complexed alkanes, provides new and important information about their stability involving this type of interaction. We show that the H-H bond playing a secondary role in the stability of branched alkanes in comparison with linear or less branched isomers. In the third chapter, we study the electronic structure and the stability of tetrahedrane, substituted tetrahedranes and silicon and germanium parents, it was evaluated the substituent effect on the carbon cage in the tetrahedrane derivatives and the results indicate that stronger electron withdrawing groups (EWG) makes the tetrahedrane cage slightly unstable while slight EWG causes a greater instability in the tetrahedrane cage. We showed that the sigma aromaticity EWG and electron donating groups (EDG) results in decrease and increase, respectively, of NICS and D3BIA aromaticity indices. In addition, another factor can be utilized to explain the stability of tetra-tert-butyltetrahedrane as well as HH bond. GVB and ADMP were also used to explain the stability effect of the substituents bonded to the carbon of the tetrahedrane cage. In the fourth chapter, we performed a theoretical investigation of the inhibitory effect of the drug abiraterone (ABE), used in the prostate cancer treatment as CYP17 inhibitor, comparing the interaction energies and electron density of the ABE with the natural substrate, pregnenolone (PREG). Molecular dynamics and docking were used to obtain the CYP1ABE and CYP17-PREG complexes. From molecular dynamics was obtained that the ABE has higher diffusion trend water CYP17 binding site compared to the PREG. With the ONIOM (B3LYP:AMBER) method, we find that the interaction electronic energy of ABE is 21.38 kcal mol-1 more stable than PREG. The results obtained by QTAIM indicate that such stability is due a higher electronic density of interactions between ABE and CYP17