Modelagem molecular na caracterização eletrônica de oligopeptídeos e na descrição quântica da interação fármaco-receptor

In this dissertation, the theoretical principles governing the molecular modeling were applied for electronic characterization of oligopeptide α3 and its variants (5Q, 7Q)-α3, as well as in the quantum description of the interaction of the aminoglycoside hygromycin B and the 30S subunit of bacterial ribosome. In the first study, the linear and neutral dipeptides which make up the mentioned oligopeptides were modeled and then optimized for a structure of lower potential energy and appropriate dihedral angles. In this case, three subsequent geometric optimization processes, based on classical Newtonian theory, the semi-empirical and density functional theory (DFT), explore the energy landscape of each dipeptide during the search of ideal minimum energy structures. Finally, great conformers were described about its electrostatic potential, ionization energy (amino acids), and frontier molecular orbitals and hopping term. From the hopping terms described in this study, it was possible in subsequent studies to characterize the charge transport propertie of these peptides models. It envisioned a new biosensor technology capable of diagnosing amyloid diseases, related to an accumulation of misshapen proteins, based on the conductivity displayed by proteins of the patient. In a second step of this dissertation, a study carried out by quantum molecular modeling of the interaction energy of an antibiotic ribosomal aminoglicosídico on your receiver. It is known that the hygromycin B (hygB) is an aminoglycoside antibiotic that affects ribosomal translocation by direct interaction with the small subunit of the bacterial ribosome (30S), specifically with nucleotides in helix 44 of the 16S ribosomal RNA (16S rRNA). Due to strong electrostatic character of this connection, it was proposed an energetic investigation of the binding mechanism of this complex using different values of dielectric constants (ε = 0, 4, 10, 20 and 40), which have been widely used to study the electrostatic properties of biomolecules. For this, increasing radii centered on the hygB centroid were measured from the 30S-hygB crystal structure (1HNZ.pdb), and only the individual interaction energy of each enclosed nucleotide was determined for quantum calculations using molecular fractionation with conjugate caps (MFCC) strategy. It was noticed that the dielectric constants underestimated the energies of individual interactions, allowing the convergence state is achieved quickly. But only for ε = 40, the total binding energy of drug-receptor interaction is stabilized at r = 18A, which provided an appropriate binding pocket because it encompassed the main residues that interact more strongly with the hygB - C1403, C1404, G1405, A1493, G1494, U1495, U1498 and C1496. Thus, the dielectric constant ≈ 40 is ideal for the treatment of systems with many electrical charges. By comparing the individual binding energies of 16S rRNA nucleotides with the experimental tests that determine the minimum inhibitory concentration (MIC) of hygB, it is believed that those residues with high binding values generated bacterial resistance to the drug when mutated. With the same reasoning, since those with low interaction energy do not influence effectively the affinity of the hygB in its binding site, there is no loss of effectiveness if they were replaced.

Estudo in silico da interação da albumina de soro humano com o ibuprofeno

Currently, computational methods have been increasingly used to aid in the characterization of molecular biological systems, especially when they relevant to human health. Ibuprofen is a nonsteroidal antiinflammatory or broadband use in the clinic. Once in the bloodstream, most of ibuprofen is linked to human serum albumin, the major protein of blood plasma, decreasing its bioavailability and requiring larger doses to produce its antiinflamatory action. This study aimes to characterize, through the interaction energy, how is the binding of ibuprofen to albumin and to establish what are the main amino acids and molecular interactions involved in the process. For this purpouse, it was conducted an in silico study, by using quantum mechanical calculations based on Density Functional Theory (DFT), with Generalized Gradient approximation (GGA) to describe the effects of exchange and correlation. The interaction energy of each amino acid belonging to the binding site to the ligand was calculated the using the method of molecular fragmentation with conjugated caps (MFCC). Besides energy, we calculated the distances, types of molecular interactions and atomic groups involved. The theoretical models used were satisfactory and show a more accurate description when the dielectric constant ε = 40 was used. The findings corroborate the literature in which the Sudlow site I (I-FA3) is the primary binding site and the site I-FA6 as secondary site. However, it differs in identifying the most important amino acids, which by interaction energy, in order of decreasing energy, are: Arg410, Lys414, Ser 489, Leu453 and Tyr411 to the I-Site FA3 and Leu481, Ser480, Lys351, Val482 and Arg209 to the site I-FA6. The quantification of interaction energy and description of the most important amino acids opens new avenues for studies aiming at manipulating the structure of ibuprofen, in order to decrease its interaction with albumin, and consequently increase its distribution

Interação competitiva do zinco e ferro após administração oral e venosa de zinco em crianças eutróficas

The aim of this study was to assess the acute and chronic effects of zinc in serum iron profile of children aged 6-9 years in relation to nutritional status and dietary intake. The study participants were 11 children regardless of sex, aged 6-9 years. They were selected from three public schools of the city of Natal, Brazil. Body mass index was used to assess nutritional status. In order to determine the patterns of childhood growth and ideal weight we used the standards of the World Health Organization. The dietary intake assessment was based on information from a three-day prospective food survey. The variables were energy intake, protein, lipids, carbohydrates, fiber, calcium, iron and zinc. All children underwent an intravenous administration of zinc (IVAZn) before and after oral administration of zinc (OAZn) (5 mg Zn / day) for three months. We measured serum iron, hematocrit, hemoglobin and total protein, before and after the use of oral zinc. The analysis of hematocrit, hemoglobin and total protein was performed using standard methods of clinical laboratory. Zinc levels and serum iron were measured by atomic absorption spectrophotometry. The project was evaluated and approved by the Ethics in Research Committee of Federal University of Rio Grande do Norte. Results: All children had normal weight. The consumption of energy, fat, fiber, calcium and iron were below recommended levels. However, the levels of protein and carbohydrates were high. Protein and zinc increased significantly after OAZn. Carbohydrate and protein were elevated in the blood. After OAZn, both protein and zinc increased, being statistically significant. Conclusion: The potential inhibitory effect of physiological or pharmacological doses of zinc on the profile of serum iron was observed in children with healthy weight and aged between 6 and 9 years. This negative effect of zinc did not affect the levels of hematocrit or hemoglobin, and therefore did not cause anemia. This was a multidisciplinary study, involving researchers from medicine, nutrition and pharmacy. This met the requirements of multidisciplinarity of the Post Graduate Program in Health Sciences of Federal University of Rio Grande do Norte.

Atividade antibacteriana das plantas copaifera duckei dwyer e pseudobombax marginatum e sua interação com a superfície celular bacteriana

A resistência microbiana a antimicrobianos tem favorecido a busca por substâncias bioativas provenientes de plantas usadas na medicina popular, com o intuito de se obter novos fármacos com atividade antimicrobiana. Neste estudo, foi proposta a investigação da atividade antibacteriana do óleo-resina de Copaifera duckei e de diferentes extratos da casca de Pseudobombax marginatum, e seus possíveis mecanismos de ação. O potencial inibitório antibacteriano foi avaliado utilizando-se os métodos de difusão e diluição em ágar, e a bioautografia. O mecanismo de ação foi analisado por microscopia eletrônica, no qual se observou alterações na ultraestrutura bacteriana, e por eletroforese em SDS-PAGE, que determinou ação sobre as proteínas das superfícies celulares. A análise química foi realizada pelas técnicas de Espectrometria de massas acoplada ao Cromatógrafo a gás- EM/CG (C. duckei) e Cromatografia Líquida de Alta Eficiência- CLAE (P. marginatum). Entre as bactérias estudadas, B. cereus foi a mais suscetível às plantas em estudo, com concentrações inibitórias mínimas (CIMs) correspondentes a 0,3125 mg/mL para o óleo-resina de copaíba, e 0,5 mg/mL para extrato hidroalcoólico (1:1) e 0,512 mg/mL para a fração butanólica da casca P. marginatum, nos quais pôde-se observar alterações na parede celular do B. cereus, com remoção da camada S, espessamento da parede celular e formação de diversos septos nos centros de divisão celular. A análise química por EM/CG mostrou compostos terpênicos no óleo-resina de C. duckei, tendo como composto majoritário o β-bisaboleno, e a análise por CLAE mostrou a presença de compostos derivados da catequina na casca do P. marginatum. Desta forma, as plantas em estudo mostram um potencial antibacteriano considerável, podendo contribuir tanto na terapia antimicrobiana como na área de alimentos, tendo como um de seus prováveis sítios de ação a parede celular bacteriana

Caracterização molecular e laboratorial da talassemia beta e da interação hemoglobina s/talassemia beta

Beta thalassemia arises as a consequence of the reduction (β+, β++, βsilent) or absence (β0) of beta globin chain synthesis and results from a number of mechanisms that lead to genetic defects. The inheritance of beta thalassemia is characterized by the existence of heterozygous individuals, compound heterozygotes, homozygotes and those with coinheritance of beta thalassemia allele and other thalassemias and/or hemoglobin variants. The aim of this study was to perform molecular and laboratory characterization of beta thalassemia in heterozygous and homozygous individuals and in those with coinheritance of S beta thalassemia. A total of 48 individuals were included (35 heterozygotes, 4 homozygotes and 9 S beta thalessemia carriers) referred to the Integrated Laboratory of Clinical Analyses of the Federal University of Rio Grande do Norte (UFRN) and the Hematology Ambulatory Facility of the Dalton Barbosa Cunha Hemocenter (Hemonorte Natal, Brazil). Peripheral blood samples form each patient underwent the following laboratory examinations: erythrogram, hemoglobin electrophoresis at alkaline pH, measurements of Hb A2, Fetal Hb and serum ferritin. DNA was extracted using the illustra blood genomicPrep Mini Spin Kit and molecular characterization was performed by the PCR/RFLP technique, which involves digestion with specific restriction enzymes for IVS-1 nt 1 (G®A), IVS-1 nt 6 (T®C) and codon 39 (CAG®TAG) mutations. Of the 35 heterozygotes, 37.1% showed IVS-1 nt 6 mutation, 42.9% IVS-1 nt 1 and 20% were carriers of other mutations not identified by the technique used. The four homozygous patients presented with the IVS-1 nt 6 mutation, while 66.7% of the individuals with S beta thalassemia had the IVS-1 nt 1 mutation. Codon 39 was not detected in any of the patients investigated. Of the thallasemic alleles found, 40.4% were IVS- 1 nt 1, 40.4% IVS-1 nt 6 and 19.2% were not identified. Laboratory data showed that the heterozygotes exhibited microcytosis and hypochromia, evidenced by MCV ranging from 57 to 75fL and MCH from 15.9 to 23.6 pg. Hemoglobin A2 varied between 3.7 and 7.2%. The homogygotes also showed reduced MCV and MCH and elevated HbA2.. Comparison of laboratory data between heterozygous individuals with IVS-1 nt 1 and IVS-1 nt 6 mutations showed that heterozygotes for the IVS1-1 mutation had significantly lower mean MCV and MCH (p = 0.023 and 0.007, respectively) and significantly higher hemoglobin A2 (p < 0.001) when compared to heterozygotes for the IVS-1 nt 6 mutation. PCR/RFLP was useful in identifying the presence or absence of IVS-1 nt 6, IVS-1 nt 1 and codon 39 mutations in most of the patients investigated here. This is the first study conducted in the state of Rio Grande do Norte, Brazil aimed at identifying beta thalassemia mutations and represents an important contribution to the knowledge regarding the molecular profile of beta thalassemia in our country

Interação entre manejo de plantas daninhas e adubação de cobertura no crescimento inicial de Eucalyptus grandis x E. urophylla

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Interação da deficiência hídrica e da toxicidade do alumínio em guandu cultivado em hidroponia

O objetivo deste trabalho foi avaliar o efeito da interação da deficiência hídrica e da toxicidade do alumínio no crescimento inicial e teores de prolina livre em duas cultivares de guandu, IAPAR 43-Aratã e IAC Fava Larga, cultivadas em hidroponia. As plântulas foram submetidas aos estresses em solução nutritiva (pH 3,8), nos potenciais osmóticos de 0, -0,004, -0,006, -0,008 e -0,010 MPa, com 0, 0,25, 0,50, 0,75 e 1 mmol dm-3 de Al3+. O experimento foi conduzido em sala de crescimento, sob luminária com irradiância média de 190 mmol m-2 s-1 , fotoperíodo de 12 horas e temperatura de 25+1ºC. O delineamento experimental foi inteiramente casualizado, em arranjo fatorial 2x5x5 (duas cultivares de guandu, cinco potenciais osmóticos e cinco níveis de alumínio), com quatro repetições. Os dados foram submetidos às análises de regressão polinomial, agrupamento e componentes principais. A deficiência hídrica causa redução do crescimento da parte aérea do guandu, e a toxicidade do alumínio provoca diminuição do crescimento radicular. Houve aumento nos teores de prolina livre nas duas cultivares sob deficiência hídrica, e apenas na IAC Fava Larga sob toxicidade de alumínio. Na análise multivariada, foi observada alta correlação no crescimento e no acúmulo de prolina na cultivar IAC Fava Larga, o que evidencia provável tolerância aos estresses associados.

Indicadores fisiológicos da interação entre deficit hídrico e acidez do solo em cana-de-açúcar

O objetivo deste trabalho foi avaliar os indicadores fisiológicos da interação entre deficit hídrico e acidez do solo em plantas jovens de cana-de-açúcar. As plantas foram submetidas a três tratamentos de disponibilidade hídrica, medidos em percentagem de capacidade de campo (CC) - sem estresse (70% CC), estresse moderado (55% CC) e estresse severo (40% CC); e três tratamentos de acidez no solo, medidos em termos de saturação por bases (V) - baixa acidez (V = 55%), média acidez (V = 33%) e alta acidez (V = 23%). O experimento foi realizado em casa de vegetação a 29,7±4,3ºC e 75±10% UR. O delineamento experimental utilizado foi o de blocos ao acaso, em esquema fatorial 3x3, com quatro repetições. Após 60 dias, foram determinados os teores de solutos compatíveis - trealose, glicina betaína e prolina - na folha diagnóstico e o crescimento inicial da parte aérea. Os solutos compatíveis trealose, glicina betaína e prolina são indicadores do efeito da interação dos estresses hídrico e ácido no solo. O acúmulo dos solutos compatíveis nos tecidos foliares das plantas não é capaz de impedir a redução na produção de matéria seca da cana-de-açúcar, resultante do agravamento nas condições de disponibilidade hídrica e de acidez no solo.

A interação nas distâncias: a análise de um processo

Education and technology have always walked side by side. The Information and Communication Technologies are inserted in education as a profile of people from the new era. This research has the objective of understanding the insertion of the use of the Technologies of Information and Communication within the educational context, from the analysis of the process of interactivity among students and teachers of the Portuguese distance course of the Tiradentes University (Unit). For such, the empiric investigation was based on the analysis of academic documents, such as: the Course Pedagogical Project and Class Planning of regular classes, in regular classrooms, as well as interviews, focal groups, and pictures with people who live the history of the course. Direct observations were also conducted. The methodology applied was bibliographic and qualitative research of the exploratory type, using the information that was collected through the interviews. The results of this research demonstrated that the interaction promoted by the ICT represents a process of social change, and therefore, of development for education. It was concluded that the Distance Education has to overcome some fragilities, aiming at contributing to the educational field and to the promotion of interactions among students

"Antes que eu esqueça : trajetórias, laços e memórias produzidas por sujeitos da terceira idade na interação em territórios de sociabilidades

Currently the number of elderly in the world and Brazil is growing increasingly. However, old age is still presented as a complex issue that needs more depth. It is extremely important that society should create a discourse committed to reviewing negative stereotypes of old age as well as studies that allow the construction of new looks inclusive , as well as the creation of public policies that favor the elderly category, such as the National Policy and Elderly Statute established recently. The aim of this study is to analyze the spaces of sociability for the elderly Mossley and understand how the collective experiences in these environments influence the quality of life and influence in their depictions of the elderly subjects. To collect data observations were made, semi-structured interviews and wheels conversations with men and women aged 65 to 80 years old, retired, mostly widows, neighborhood residents Abolition in Mossley, participants (CCI) Coexistence Center Seniors Jose Sarney and (CRAS) Reference Center and Welfare. Thus, the spaces facing the elderly are presented as a good alternative for the rehabilitation, the fun and preserve their memories, while the agents posing as productive, active, and transformers of their reality

Atrás das grades: redes sociais, habitus e interação social no sistema carcerário do RN

Esta tesis trata de discutir y entender los diversos tipos de redes sociales y formas de interacción social presentes en el sistema penitenciario de Rio Grande do Norte. Nuestro problema se basa en un incremento significativo en las tasas de encarcelamiento y la prisión en Brasil y el mundo en los últimos diez años. Asimismo, la aparición del crimen organizado ya, en cierta medida, el control de las prisiones brasileñas, como el Comando Vermelho (CV) y el Primeiro Comando da Capital (PCC), una consecuencia directa de las terribles condiciones de las prisiones de Brasil y aumento de la violencia y el crimen en nuestro país. Para resolver el problema, se optó por utilizar las categorías de análisis de Michel Foucault (prisión y la disciplina), Pierre Bourdieu (habitus y campo), Ervirng Goffman (institución total, de interacción, de fachada y de equipo) y Mark Granovetter, Ricardo Abramovay e João Peixoto, entre otros, la nueva sociología económica (Redes, nodos y lazos) como principal apoyo. También construyó una revisión histórica de la cárcel en Brasil y Rio Grande do Norte hasta llegar al objeto. Esto, en términos de investigación cualitativa, se sumergió en el mundo de las prisiones Dr. Francisco Nogueira Fernandes, conocido como Penitenciario de Alcaçuz, ubicado en el municipio de Nísia Bosque, Rio Grande do Norte. Penitenciaría del Estado de origen, las casas de Alcaçuz seiscientos cuarenta y tres reclusos, divididos en cinco pabellones, un total de ciento cuarenta y siete células. Mediante la observación sistemática y la entrevista cualitativa s semi-estructurada como las principales fuentes de recopilación de datos, hemos tratado de explicar el universo que acabamos de analizar por las Ciencias Sociales. Nos dimos cuenta de que, para cumplir con la escena nacional, regaliz viola de manera flagrante lo que se denomina en la Constitución de 1988 y LEP (Ley de Ejecución Penal), sin tener en cuenta los derechos de los individuos a una porción de una oración con un mínimo de dignidad. Se ha demostrado que las personas que permean el universo proviene de un ambiente de la prisión, la sociabilidad violenta, sedo también tienen un habitus precario. La prisión, espacio disciplinario y un tipo específico de interacción social marcada por el control, contribuye a la profundización de habitus, pero que muestra que no es también como un espacio cerrado en absoluto, sino un lugar donde penetran las redes y dinámicas muy social. Al mismo tiempo, se encontró que más de la presencia de "grupos organizados" es el espacio en las cárceles para la interacción social y las redes sociales que pasan dentro y fuera de su espacio

Interação tritrófica e influência de produtos químicos e vegetais no complexo: brássicas x traça-das-crucíferas x parasitóides de ovos

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Interação entre a equipe de enfermagem e a gestante com diagnóstico de pré-eclâmpsia

The objective of this exploratory descriptive study with a qualitative approach was to analyze the perception of the nursing team and the pregnant women hospitalized with pre-eclampsia regarding the interactive process occurring in the care relationship. Data were collected by semi-structured interview with twenty nursing professionals that work in the high-risk ward and ten pregnant women with the diagnosis of pre-eclampsia. The discourses were analyzed using the content analysis method, in the modality of thematic identification. Three categories were identified that describe the perception of the interaction by the nursing professionals: recognizing the needs of the hospitalized pregnant woman, understanding the woman with pre-eclampsia, and presenting difficulties in the interactive process. With regards to the pregnant women, four categories emerged: recognizing the clinical care, feeling the lack of information, experiencing feelings during the hospitalization, and envisioning the interaction process. The meaning of the discourses was analyzed according to the principles of symbolic interactionism. The results indicate that both, the nursing professionals and the pregnant women, have a limited perception of their interaction, suggesting a need for further reflection about this reality in the health service units and in the nursing education environment

Interação entre alface e tomateiro consorciados em ambiente protegido, em diferentes épocas

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Avaliação da interação de nutrientes na aplicação de zinco em sementes de arroz

The efficient fertilizer use contend micronutrient depends, also, of the interactions that occur with some nutrients. The objective was to study the interaction of zinc with the excessively nutrient ones in function of the application of different doses and sources of Zn saw seed in the culture of the rice. The experiment was carried through in conditions of vegetation house, in the FCAV/Unesp. The used experimental delineation was entirely cazualized, with three repetitions. The treatments had been five doses: 0; 1,0; 2,0; 4,0 and 8,0 g of Zn for kg of seed; e two zinc sources; sulphate of zinc (22% of Zn) and zinc oxide (50% of Zn). The experimental unit was a translucent polyethylene tray, filled with 5 washed thick sand, where 50 seeds of rice had been sown (to var. Caiapo). To the 30 days after the sowing, effected the cut of the plants, separating them in aerial part and roots. From the results of the dry substance and text of nutrients of the aerial part and root of the rice, the accumulation of the nutrients in the respective agencies of the plants was calculated. Becoming fullfilled it variance analysis and the when necessary unfoldings. It had effect of the interactions in distinguishing way between root and aerial part of rice, with regard to the doses and sources.