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Fish farming is a worldwide growing activity and a large amount of residues is produced in this process. The present work describes a cleaner and sustainable way to produce new lubricants from fish waste oil. Oil extracted from the Nile tilapia (Oreochromis niloticus) viscera was utilized as raw material to produce basic oil for lubricants. The products were synthesized by esterification with polyols, trimethylolpropane (TMP) and pentaerythritol (PE), using p-toluenesulfonic acid (p-TSA) as catalyst. The synthesized esters were characterized by infrared (IR) and nuclear magnetic resonance (NMR). Computational methods were used to predict the physical characteristics of the material. In addition, the main physicochemical properties were evaluated, as well as the thermal behavior and toxicity of the products against Artemia salina. The synthesized esters showed high viscosity indexes (VI > 150) and viscosities that fit the degree of application ISO-46 and 150. Molecular dynamics simulations indicated that at room temperature the lubricants Tilapia fatty acid -trimethylolpropane ester (T-TMPE) and Tilapia fatty acid -pentaerythritol ester (T-PEE) are in liquid and gel states, respectively, confirming the experimental data. The products did not present toxicity against A. salina. In this research, we reinforce the potential of using tilapia oil from waste to produce green lubricants as a strategy to reduce damage to the environment, as well as the use of computational methods that collaborate to predict physical properties of lubricants.

Objective: The objective of this study was to use the molecular fractionation with conjugate caps (MFCC) method to elucidate the possible interaction mechanism of anacardic acid (AA) with the saturated alkyl chain (AA0) in the Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase (TcGAPHD) enzyme. Methods: Initially, the geometry optimization of the AA three-dimensional structure (with the pentadecyl chain) was performed using density functional theory (B3LYP) calculations. With the AA0 optimization data, it was possible to plot the molecular electrostatic potential (MESP) surface. Molecular docking simulation was performed using automated coupling with the AutoDock Vina program. The best-fit conformation in the docking simulation of AA0 is the binding site used for the construction of the TcGAPHD-AA0 complex. Interaction energies between the AA0 molecule and the amino acid residues of the TcGAPHD enzyme were estimated using the MFCC strategy. Results: To obtain more reliable quantitative information on the interaction of AA with the active site of the TcGAPHD enzyme, the fragmentation method was combined with conjugated layers (MFCC) and molecular docking. It can be observed that the AA0 molecule occupies a region near the active site of the chalepin molecule in the TcGAPHD enzyme, and the Ile13 residue has the strongest binding energy of approximately 25 kcal/mol with AA0, through a strong Van der Waals interaction. Conclusion: The paper presents an improved quantitative analysis approach for assessing the contribution of individual amino acids to the free energy of interaction between AA and TcGAPHD. Specifically, the paper illustrates the advantageous approach of combining molecular docking with the MFCC method.

Objetivou-se com esse trabalho, identificar e analisar os impactos ambientais causados na fase de operação de um aterro sanitário no município de Itaporanga-PB. A metodologia consistiu na realização de pesquisas bibliográficas, visitas de campo, fotodocumentação e na utilização de ferramentas de geoprocessamento e de avaliação de impactos ambientais. Por meio do método de Matriz de Interação, foram identificados e classificados os impactos ambientais. Posteriormente, foram propostas medidas de controle ambiental. Com base nos resultados, verificou-se a identificação de 61 impactos ambientais (45 negativos e 16 positivos) onde os principais foram: alteração da qualidade do ar; compactação do solo; contaminação do solo e melhoria ambiental. Entre as medidas de controle ambiental indicadas, destacaram-se: Limitar o desmatamento às áreas necessárias; Utilizar EPI's (Equipamento de Proteção Individual); Priorização da contratação de mão de obra local.

Buscou-se através de pesquisa doutrinária, jurisprudencial e empírica, determinar a natureza jurídica do exame técnico realizado durante o Inquérito de Acidentes e Fatos da Navegação. Além disso, identificou-se quem realiza tais exames e se haveria influência da formação profissional para o uso efetivo desses exames nas decisões do Tribunal Marítimo. Conclui-se que os exames técnicos são realmente meio de prova pericial e não mero elemento informativo, devendo ser necessária a atuação de profissionais especializados. No entanto, essa demanda não foi observada nos processos analisados. Tal deficiência pode refletir-se em carência técnico-científico da prova, impedindo que se alcance efetiva solução do litígio, como observado em alguns acórdãos analisados.

The Chinese chestnut cultivation represents the advance of world trade, and the consumption provides several benefits for human health. Studies reported that a Chinese chestnut has several biological activities, such as anti-inflammatory, antioxidant, and antiproliferative. The polyphenol recently isolated from Chinese chestnut known as Castanol B was analyzed through of in silico approach using the ADMET simulations, quantum calculations, molecular docking, and molecular dynamics simulations. The ADMET results showed that the Castanol B conjugate base is more water-soluble, then conducting a theoretical pharmacokinetic model based on a great intestinal permeability and great metabolic stability, showing an antiproliferative activity with low toxic response to the host. The quantum calculations indicated that Castanol B acts by the HAT mechanism; besides, the anion carboxylate microspecies showed better thermodynamic favoring gas and water phases. The molecular docking results showed the highest potential interaction between the Aldo-keto reductase family 1 member C2 (AKR1C2) receptor with the compound analyzed, highlighted for the Castanol B and Castanol B conjugate base. Finally, the molecular dynamics results indicated that the Castanol B conjugate base showed high stability and the highest potential of interactions during the simulations. Therefore, this compound presented might potentially be used to treat prostate cancer.