Modelos duplo sigmoidais para o crescimento de frutos do cafeeiro

Coffee is one of the main products of Brazilian agriculture, the country is currently the largest producer and exporter. Knowing the growth pattern of a fruit can assist in the development of culture indicating for example, the times of increased fruit weight and its optimum harvest, essential to improve the management and quality of coffee. Some authors indicate that the growth curve of the coffee fruit has a double sigmoid shape. However, it consists of just a visual observation without exploring the use of regression models. The aims of this study were: i) determine if the growth pattern of the coffee fruit is really double sigmoidal; ii) to propose a new approach in weighted importance re-sampling to estimate the parameters of regression models and select the most suitable double sigmoidal model to describe the growth of coffee fruits; iii) to study the spatial distribution effect of the crop in the growth curve of coffee fruits. In the first article the aim was determine if the growth pattern of the coffee fruit is really double sigmoidal. The models double Gompertz and double Logistic showed significantly superior fit to models of simple sigmoid confirming that the standard of coffee fruits growth is really double sigmoidal. In the second article we propose to consider an approximation of the likelihood as the candidate distribution of the weighted importance resampling, aiming to facilitate the process of obtaining samples of marginal distributions of each parameter. This technique was effective since it provided parameters with practical interpretation and low computational effort, therefore, it can be used to estimate parameters of double sigmoidal growth curves. The nonlinear model double Logistic was the most appropriate to describe the growth curve of coffee fruits. In the third article aimed to verify the influence of different planting alignments and sun exposure faces in the fruits growth curve. A difference between the growth rates in the two stages of fruit development was identified, regardless the side. Although it has been proven differences in productivity and quality of coffee, there was no difference between the growth curves in the different planting alignments herein studied.

Inovação do método MIA-QSAR: aplicação para doenças tropicais negligenciadas

Multivariate image analysis applied to the quantitative structure-activity relationships (MIA-QSAR) is a 2D QSAR technique that has been presenting promising outcomes for the development of new drug candidates, due to its simplicity, rapidity and low cost. In this way, the present study aims at introducing, consolidating and improving the new dimensions named aug-MIA-QSAR and aug-MIA-QSARcolor, as well as applying them to the study of neglected diseases, in order to obtain new drug targets using chemico-biological interpretation of the MIA molecular descriptors. Four compound data sets with experimental bioactivities against Chagas disease, malaria, dengue and schistosomiasis were evaluated using three approaches: MIA-QSARt, aug-MIA-QSAR and aug-MIA-QSARcolor. In general, representations of atoms as spheres with different colors and sizes proportional to the corresponding van der Waals radii (aug-MIA approaches) improved the predictive ability and interpretability in all data sets. The use of colors proportional to the Pauling´s electronegativity showed that MIA descriptors are capable of identifying periodic properties relevant for the studied activity. Finally, solid colors instead of spotlighted atoms allowed a correct identification of atoms by means of pixel values in the studies for malaria, dengue and schistosomiasis, which were, subsequently, useful for the chemical interpretation related to the bioactivity. It can be inferred that semicarbazones and thiosemicarbazones derivative with a tri-substituted ring in R1 group and a trifluoro methyl group in the R 3 position instead of a chlorine antitripanossoma resulted in higher activity. The antimalarial activity of quinolon-4(1H)imines can be improved if: 1) R1 and R2 are electron donor groups, 2) R3 has long aminoalkyl chains, and 3) R4 possesses substituents with big atomic volume. In the study for dengue, it was found that tetrapeptides with unbranched small size amino acids in the A1 and A4 positions can increase the substrate affinity (Km) to the NS3 protein, and when in A1 and A2 positions, the substrate cleavage rate (kcat). On the other hand, acidic amino acids in the A2 and A4 positions were found to be related with low substrate affinity to the NS3 protein and when present in A1, with low substrate cleavage rate. Finally, the presence of metoxy substituents in R1 (or R2) and R5 in the neolignan backbone can favor their antischistosomal activity.