Malaria, a parasitic infection caused by Plasmodium falciparum, is a serious global public health problem. The enzyme enoyl-acyl carrier protein (ACP) reductase present in a limiting step in the biosynthesis of fatty acids type II was used to search for novel molecules with potential inhibitor by virtual screening techniques. A flavonoid library obtained in ChEMBL database (n = 4,008) was filtered through physico-chemical similarity using the Euclidean distance as a criterion. The selected molecules were subjected to molecular docking using the scoring function GridScore in the DOCK 6.5 software. The top 30 ranked molecules by molecular docking were submitted to the AuPosSOM 2.1 software with the aim of clustering molecules by means of intermolecular interactions in order to understand the patterns of these interactions with enoyl-ACP reductase from Plasmodium falciparum (PfENR). We observed the importance of flavonoid moiety to hydrophobic interactions with the active site of enzyme, this confirmed the choice to study this metabolite class as PfENR inhibitors. Moreover, it was possible to recognize which intermolecular interactions contribute to the molecular recognition process.

Chagas disease is a tropical parasitic disease that is caused by Trypanosoma cruzi and causes 12,000 deaths per year, mainly in Latin America. The available drugs for treating have severe limitations, including poor efficacy and high toxicity. One way to overcome these limitations is targeting priority molecules with computational tools to direct in vitro assays against validated targets. Farnesyl pyrophosphate synthase (E.C. 2.5.1.10) is an enzyme that participates in the initial stage of sterol biosynthesis, and its inhibition causes damage to membrane integrity, leading to parasite death. With the aim to identify potential inhibitors against this target from T. cruzi, hierarchical virtual screening approaches were performed through a combination of ligand-based pharmacophore models and molecular docking. First, pharmacophore model filtering resulted in 15,154 molecules that had the minimum structural requirements for inhibition (QFIT > 0). These molecules were subsequently submitted to molecular docking routine, which resulted in 11,762 molecules (Grid Score between -232.74 to -0.96 kcal mol-1). The top 30 ranked molecules in these approaches were grouped in self-organizing maps. These analyses showed four promising compounds from natural products that mimic the major interactions present in the substrate/inhibitor, which indicates that these molecules can be assayed by in vitro experiments.

O objetivo deste trabalho foi avaliar o efeito do sistema de manejo que emprega práticas de conservação do solo na distribuição do sistema radicular de cafeeiros e na estrutura de dois Latossolos após seis anos de implantação da lavoura na região do Alto São Francisco, MG. Foram abertas três trincheiras aleatórias e longitudinais à linha de plantio (0,70 x 1,50 m) em um Latossolo gibbsítico e em um Latossolo caulinítico ambos sob sistema de manejo do solo que emprega práticas conservacionistas. A avaliação do sistema radicular foi feita pelo método do perfil cultural e análise digital de imagens 2D, com posterior confecção de mapas de superfície das variáveis radiculares analisadas por meio da krigagem. Amostras de solo com estrutura preservada foram coletadas para quantificar a distribuição do diâmetro de poros 3D obtida por tomografia computada de raios-X. As raízes e poros foram classificados em: 1, >1 e ≤ 3 e > 3 mm de diâmetro. O sistema radicular dos cafeeiros de ambos os solos em estudo mesmo sobre o mesmo sistema de manejo apresentaram boa ramificação na direção horizontal e vertical. A maior concentração de raízes ocorreu na profundidade de 0,20-0,34 m no Latossolo caulinítico. No Latossolo gibbsítico, a distribuição radicular foi uniformizada especialmente na direção vertical do perfil do solo atingindo maiores profundidade. A maior ocorrência de raízes finas ocorreu no Latossolo gibsítico na profundidade de 0,80-0,94 m.

The aim of this study was to evaluate the effect of management system employing soil conservation practices in the coffee root system distribution and in the structure of two Latosols after six years in the crop establishment in Alto São Francisco Valley, MG. Three random trenches were made lengthwise along the row planting (0.70 x 1.50 m) in a gibbsitic Latosol and a kaolinitc Latosol both under soil management system employing soil conservationist practices. The root system evaluation was done by crop profile methods and 2D image analyze, with subsequent surface mapping of the root variables analyzed by kriging. Intact soil cores were sampled for pore diameter distribution analysed by X-ray CT scan. The roots and pores were classified by diameter:1, > 1 and ≤ 3 and > 3 mm. The coffee root system in both soils under study on the same management system showed good branching in horizontal and vertical direction. The highest root concentration occurred at 0.20-0.34 m depth in kaolinitic Latosol. In gibbsitic Latosol the root distribution was uniform, especially in the vertical soil profile reaching greater depths. The highest occurrence of fine roots in the gibbsitic Latosol occurred at 0.80-0.94 m depth.