Nineteen 10-substitued deoxoartemisinin derivatives and artemisinin with activity against D-6 strains of malarial falciparum designated as Sierra Leone are studied. We use molecular electrostatic potential maps in an attempt to identify key structural features of the artemisinins that are necessary for their activities and molecular docking to investigate the interaction with the molecular receptor (heme). Chemometric modeling: Principal Component Analysis (PCA), Hierarchical Cluster Analysis (HCA), K-Nearest Neighbor (KNN), Soft Independent Modeling of Class Analogy (SIMCA) and Stepwise Discriminant Analysis (SDA) are employed to reduce dimensionality and investigate which subset of descriptors are responsible for the classification between more active (MA) and less active (LA) artemisinins. The PCA, HCA, KNN, SIMCA and SDA studies showed that the descriptors LUMO (Lowest Unoccupied Molecular Orbital) energy, DFeO1 (Distance between the O 1 atom from ligand and iron atom from heme), X1A (Average Connectivity Index Chi-1) and Mor15u (Molecular Representation of Structure Based on Electron Diffraction) code of signal 15, unweighted, are responsible for separating the artemisinins according to their degree of antimalarial activity. The prediction study was done with a new set of eight artemisinins by using the chemometric methods and five of them were predicted as active against D-6 strains of falciparum malaria. In order to verify if the key structural features that are necessary for their antimalarial activities were investigated for the interaction with the heme, we also carried out calculations of the molecular electrostatic potential (MEP) and molecular docking. MEP maps and molecular docking were analyzed for more active compounds of the prediction set.

A presente pesquisa tem por objetivo verificar as contribuições da Educação Ambiental em iniciativas de aproveitamento de água da chuva. Neste sentido, observou-se que as experiências de incentivo que utilizaram o aporte da Educação Ambiental buscaram contribuir, principalmente, para construções de conhecimentos voltados ao manejo correto da água captada, a fim de proporcionar o acesso à água de qualidade aos beneficiados e gerar condições de sustentabilidade para as experiências. A incorporação de ações de Educação Ambiental é um importante método de sensibilização e mudanças de percepção e de atitudes, ligadas ao aproveitamento da água de chuva, tem potencial de gerar condições de sustentabilidade para experiências de incentivo e mudar a realidade vivencial daqueles que estão em situação de vulnerabilidade hídrica. La presente investigación tiene por objetivo verificar las contribuciones de la Educación Ambiental en iniciativas de aprovechamiento de agua de lluvia. En este sentido, se observó que las experiencias de incentivo que utilizaron el aporte de la Educación Ambiental buscaron contribuir, principalmente, a construcciones de conocimientos dirigidos al manejo correcto del agua captada, a fin de proporcionar el acceso al agua de calidad a los beneficiados y generar condiciones de sostenibilidad para las experiencias. La incorporación de acciones de Educación Ambiental es un importante método de sensibilización y cambios de percepción y de actitudes ligadas al aprovechamiento del agua de lluvia, tiene potencial de generar condiciones de sustentabilidad para experiencias de incentivo y cambiar la realidad vivencial de aquellos que están en situación de vulnerabilidad hídrica. The present research has the objective of verifying the contributions of the Environmental Education in initiatives for the use of rainwater. It was observed that the experiments used contributed mainly to knowledge of the correct management of captured water, in order to provide access to water quality to the beneficiaries and generate conditions of sustainability for the experiences. The incorporation of Environmental Education actions is an important method of sensitizing and changing perceptions and attitudes, linked to the use of rainwater, has the potential to generate sustainability conditions for incentive experiences and to change the experiential reality of those who are in a situation of water vulnerability.