Molecular Docking Reveals the Binding Modes of Anticancer Alkylphospholipids and Lysophosphatidylcholine within the Catalytic Domain of Cytidine Triphosphate: Phosphocholine Cytidyltransferase

Alkylphospholipids are synthetic analogues of endogenous phosphatidylcholines with a remarkable ability: induce the selective apoptosis of exponentially growing tumor cells. One hypothesis concerning their mechanism of action is the inhibition of cytidine triphosphate:phosphocholine cytidyltransferase (CCT), which would significantly suppress the phosphatidylcholine biosynthesis to trigger apoptosis. Herein, homology modeling, docking simulations, and the analyses of molecular interaction fields are used to suggest the most probable binding modes of four alkylphospholipids (edelfosine, erucylphosphocholine, perifosine, and miltefosine) and lysophosphatidylcholine at the catalytic domain of human CCT. All compounds display bind modes in agreement with the corresponding groups found in the CCT substrate, phosphocholine, while their binding strengths are increased because of the interaction of the alkyl chains with hydrophobic residues from the M domain of the protein. Analyses of the geometry of the CCT binding‐site also suggest that small groups, such as benzyl/2‐phenylethyl ethers or equivalent heterocycles, could replace the O‐methyl group in edelfosine to yield even better inhibitors. It is believed this study can guide the development of new alkylphospholipids with an improved profile for the inhibition of phosphatidylcholine biosynthesis, a critical component for cell cycle progression that can be explored in cancer chemotherapy. Practical Applications: Studies focusing on the interactions between small ligands and their protein targets are decisive for the comprehension of how conformational changes in the macromolecular structure dictates the biological activity and, consequently, how they can be explored in drug discovery. Most of the current studies on alkylphospholipids focuses on their physicochemical interactions with cholesterol and sphingolipids in lipid rafts that, because of the variability and complexity of the membrane phases, hardly can provide structural data in the X‐ray crystallography assays necessary for molecular modeling studies. Therefore, by exploring the inhibition of human cytidine triphosphate:phosphocholine cytidyltransferase as an alternative and, probably, complementary hypothesis to the membrane rafts, a helpful strategy can be provided to overcome the clinical limitations of alkylphospholipids.     

Simulation of Grain Drying in Natural Convection Dryer

All the works so far on simulation of grain drying by natural convection of air presents conflicting reslts on the drying time forecast. In this work the models of Hukill, Thompson and Michigan are tested in same type of dryer. Appropriate equations are developed to correct the drying time, starting form the models of Thompson and Hukill. The solution of the equations of michigan model is developed on fintie difference and similarly and some speical technuques are utilized on the Thompson model. 53 test results are utilzed here to validate the simulation model of drying.     

Characterization of Physico-Chemical Properties of Oil/Water Systems: Interfacial Behavior Prediction

The tractability of petroleum is intimately related to the type of emulsion that is formed during its production. The characteristics of water/oil and oil/water emulsions depend on some factors such as the density and the composition of the oil. In this work, the properties of oils coming from the Campos Basin, Brazil, were evaluated by means of water-in-oil emulsion physico-chemical, interfacial, and characterization tests. Such properties have been correlated with the tractability of the petroleum in order to establish a behavior prediction method based on the properties of such petroleum. The main tool used in this work was the chemiometry technique. Through this method, it was possible to conclude that density, viscosity, surface tension, and nickel content were the properties that influenced the separation of the oils. Density, pour point, initial temperature of crystal formation (TIAC), characterization factor, and nitrogen content were the properties that influenced the diameter of the emulsion drops.     

过程自动化实习培训装置的设计制造

介绍了一种实习培训装置，该装置新型、实用，具有强大的功能，能开出全部自动化单元及系统实验，DDC控制和SPC控制的实验。具有优良的性能价格比。     

Aloe vera gel influence on the micellization behavior of copolymer Pluronic F127: A potential photosensitizer carrier for topical application

This work describes the influence of aloe vera gel on Pluronic F127 triblock copolymer (F127) micellization behavior. Aloe vera gel was obtained from aloe vera mucilage found in leaf pulp. F127 (20% w/w) gel and the aloe vera/F127 blend gel were obtained by using the cold method. Fourier transform infrared spectroscopy and X‐ray diffraction analyses of lyophilized samples did not show any important copolymer interaction between aloe vera gel and F127. However, in aqueous medium, the dynamic light scattering data showed that there was an important reduction in micelle size with increasing temperature of the aloe vera/F127 blend hydrogel. The differential scanning calorimetry results indicate that the aloe vera/F127 blend has a higher micellization temperature, affected by the lower dehydrating effect of the poly(propylene oxide) blocks during the micelle formation in comparison to F127 gel. The texture analyses (hardness and adhesiveness) showed that the addition of aloe vera gel did not change the Pluronic F127 gel texture properties. The photosensitizer zinc phthalocyanine (ZnPC) was incorporated into the aloe vera/F127 blend, and the results suggest that this formulation is suitable as a ZnPC delivery system for photodynamic therapy. © 2018 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018 , 135, 46191.     

Glaucoma diagnosis in fundus eye images using diversity indexes

Multimedia Tools and Applications - Glaucoma is the second major cause of vision loss worldwide. It is usually caused by the increase in the intraocular pressure, which damages the optic nerve...     

Edible films from mucilage of Cereus hildmannianus fruits: Development and characterization

Mucilages are heteropolysaccharides with rich monosaccharide composition. They are capable of forming films that are brittle and fragile, and in order to obtain flexible materials, plasticizers must be added. The present study aims to evaluate the physicochemical properties of mucilage‐based films produced with Cereus hildmannianus and different glycerol concentrations by the casting technique. Transparent and yellowish films were obtained by the addition of glycerol, which also improved handleability, evidenced by increased elongation, and reduced tensile strength and Young's modulus. Thermal gravimetric analysis and differential thermal analysis revealed that glycerol presence reduced the thermal stability, showing the influence of a plasticizer over the polymer structure. Water absorption capacity and contact angle were reduced with the increase of plasticizer concentration; on the other hand, the water vapor permeability increased, as expected, due to the hydrophilic nature of glycerol. The results indicated the potential application of C. hildmannianus mucilage as a promising material to produce edible films. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017 , 134, 45223.     

Toward a robust optimal point selection: a multiple-criteria decision-making process applied to multi-objective optimization using response surface methodology

During the multi-objective optimization process, numerous efficient solutions may be generated to form the Pareto frontier. Due to the complexity of formulating and solving mathematical problems, choosing the best point to be implemented becomes a non-trivial task. Thus, this paper introduces a weighting strategy named robust optimal point selection, based on ratio diversification/error, to choose the most preferred Pareto optimal point in multi-objective optimization problems using response surface methodology. Furthermore, this paper proposes to explore a theoretical gap—the prediction variance behavior related to the weighting. The ratios Shannon’s entropy/error and diversity/error and the unscaled prediction variance are experimentally modeled using mixture design and the optimal weights for the multi-objective optimization process are defined by the maximization of the proposed measures. The study could demonstrate that the weights used in the multi-objective optimization process influence the prediction variance. Furthermore, the use of diversification measures, such as entropy and diversity, associated with measures of error, such as mean absolute percent error, was determined to be useful in mapping regions of minimum variance within the Pareto optimal responses obtained in the optimization process.