Modelagem molecular voltada para a construção de um nanobiossensor para detecção do herbicida Imazaquin

In this study, our goal was develop and describe a molecular model of the enzyme-inhibiting interaction which can be used for an optimized projection of a Microscope Force Atomic nanobiosensor to detect pesticides molecules, used in agriculture, to evaluate its accordance with limit levels stipulated in valid legislation for its use. The studied herbicide (imazaquin) is a typical member of imidazolinone family and is an inhibitor of the enzymatic activity of Acetohydroxiacid Synthase (AHAS) enzyme that is responsible for the first step of pathway for the synthesis of side-chains in amino acids. The analysis of this enzyme property in the presence of its cofactors was made to obtain structural information and charge distribution of the molecular surface to evaluate its capacity of became immobilized on the Microscopy Atomic Force tip. The computational simulation of the system, using Molecular Dynamics, was possible with the force-field parameters for the cofactor and the herbicides obtained by the online tool SwissParam and it was implemented in force-field CHARMM27, used by software GROMACS; then appropriated simulations were made to validate the new parameters. The molecular orientation of the AHAS was defined based on electrostatic map and the availability of the herbicide in the active site. Steered Molecular Dynamics (SMD) Simulations, followed by quantum mechanics calculations for more representative frames, according to the sequential QM/MM methodology, in a specific direction of extraction of the herbicide from the active site. Therefore, external harmonic forces were applied with similar force constants of AFM cantilever for to simulate herbicide detection experiments by the proposed nanobiosensor. Force value of 1391 pN and binding energy of -14048.52 kJ mol-1 were calculated.

Estrutura produtiva da agropecuária, ocupação e pobreza no estado de Minas Gerais no ano de 2010

This thesis aimed to contribute to the discussion about the relationship between agricultural production structure, occupation and poverty in Brazil, specifically in the state of Minas Gerais, in 2010. The issue of employment is becoming increasingly challenging in the face of ongoing modernization process in agriculture, capital intensive and labor saver looking levels ever higher production and productivity. The productive inclusion can be an effective way to exit from poverty (the work is often the only asset of the poor). In this sense, we sought to investigate what activities or groups of activities occupied a larger number of people and generated higher yields and can potentially have contributed to a lower incidence of poverty. The basis for primary data was the 2010 Population Census (microdata). To achieve the objectives we used descriptive analysis, Pearson correlation coefficients and quantile regressions. Among the main findings highlight that agriculture occupied more and generated higher overall income than ranching presented more precarious, despite having lower average incomes and income percentile values, greater heterogeneity and instability, as well as higher proportions of poor. Overall, commodities showed greater formalization and lower poor proportions. In the case of agriculture, commodities activities occupied less, generated lower mass income and middle-income (although income percentiles slightly larger and more informality) and had lower poverty indicators than non-commodity (more heterogeneous rents). In livestock, commodities had higher percentages of occupation, income (although middle-income values and percentiles slightly smaller), and smaller proportions of poor than non-commodity (more heterogenous). In terms of occupation and income stood out the farming activities unspecified (non-commodity), the coffee growing and cattle (commodities). The cultivation of coffee and cattle had the lowest poverty indicators. agricultural production diversification indicators showed positive correlations with the occupation in activities not commodities (only), but also with the proportion of poor, indigent and concentration of income. In addition, the occupation in not commodities showed positive correlations with poverty indicators. It is noteworthy that the occupations in soybeans, coffee and fruit showed negative correlation coefficients with the indicators of poverty, indigence and gini. Finally, among the agricultural activities, there was to go to occupied in agricultural activities not commodities for commodity would be 'more equalizer' (decreasing coefficients over the distribution of income) than for cattle. The occupation in livestock (mostly non-commodity) would generate greater impact on the lower income deciles, but their coefficients grow back in the last deciles, which shows its most perverse character. Among the activities that would affect more strongly the lower deciles and less the higher deciles stand out pig farming, poultry, citrus cultivation, coffee and sugar cane. The cattle and the cultivation of soy, had the highest rates, but they grow back in the last deciles, which shows a more wicked character.