In the present paper, the antifungal activity of a series of benzoxazole and oxazolo[ 4,5-b]pyridine derivatives was evaluated against Candida albicans by using quantitative structure-activity relationships chemometric methodology with artificial neural network (ANN) regression approach. In vitro antifungal activity of the tested compounds was presented by minimum inhibitory concentration expressed as log(1/cMIC). In silico pharmacokinetic parameters related to absorption, distribution, metabolism and excretion (ADME) were calculated for all studied compounds by using PreADMET software. A feedforward back-propagation ANN with gradient descent learning algorithm was applied for modelling of the relationship between ADME descriptors (blood-brain barrier penetration, plasma protein binding, Madin-Darby cell permeability and Caco-2 cell permeability) and experimental log(1/cMIC) values. A 4-6-1 ANN was developed with the optimum momentum and learning rates of 0.3 and 0.05, respectively. An excellent correlation between experimental antifungal activity and values predicted by the ANN was obtained with a correlation coefficient of 0.9536. [Projekat Ministarstva nauke Republike Srbije, br. 172012 i br. 172014]
The osmotic dehydration process of carrot in sugar beet molasses solutions (40, 60 and 80%), at three temperatures (45, 55 and 65°C) and atmospheric pressure, was studied. The main aim was to investigate the effects of immersion time, working temperature and molasses concentration on mass transfer kinetics during osmotic dehydration. The most important kinetic parameters were determined after 20, 40, 60, 90, 120, 180, 240 and 300 min of dehydration. Diffusion of water and solute was the most intensive during the first hour of the process and the maximal effect was observed during the first 3 hours of immersion. During the next two hours of dehydration, the process stagnated, which implied that the dehydration time can be limited to 3 hours
In sugar industry there is a problem of the presence of undesirable macromolecules compounds such as pectin in sugar beet juice. The affinity of calcium ions commonly used in the sugar industry for the removal of pectin from the sugar beet juice is relatively small. Coagulation and precipitation of pectin can be performed by process of discharging that is chemically induced. Compounds with di- and trivalent cations such as pure CuSO4, Al2(SO4)3 or their mixtures can be applied for clarification of pectin colloidal systems. According to data from the order of pectin selectivity to divalent metal ions, Cu2+ ions are the first order of ion binding. Also, aluminum sulfate is commonly used in the waste water treatment. Two model solutions of pectin whose concentration corresponds to the concentration of these macromolecules in sugar beet juice (0.1% w/w) are investigated. Using a method of measuring zeta potential, it was proven for both investigated pectin that fewer quantities of Cu2+ ions compared to the values of Al3+ ions are needed to reach zero zeta potential. In all the investigated coagulants and their mixtures, zeta potential has changed the sign. In experiments with mixtures has been shown that pure salts showed better coagulation properties. The reduced strength of binding of cations in the case of most of the applied mixture of Cu2+ and Al3+ ions, can be explained by the mutual competition of these ions for the adsorption site (COO- groups) on the surface of macromolecules. Mixture with approximately equal shares of ions Cu2+ and Al3+ had the most unfavorable coagulation ability (ion antagonism). Mechanism of discharge as well as the model of double electric layer surrounding pectin macromolecules in the presence of mixtures of Cu2+ and Al3+ ions are suggested. However, due to possible undesirable effects of CuSO4 on food processing, Al2(SO4)3 is proposed instead of traditional coagulant CaO, not only because of lower consumptions of coagulants but owing to protection of the environment
The retention behavior and separation ability of a series of new 16,17-secoestrone derivatives has been studied on silica gel, alumina and C-18 silica gel layers with non-aqueous and aqueous-organic mobile phases. The retention behavior and separation ability are discussed in terms of the nature of the solute, eluent and stationary phase.
Influence of chemical structure on the lipophilicity of isolated free carotenoids from paprika oleoresin was studied by a quantitative structure-retention relationship (QSRR) approach. The chromatographic behavior of these compounds was investigated by reversed phase high-pressure liquid chromatography (RP HPLC). The retention mechanism was determined using acetone-water as the mobile phase on a reversed-phase column (SB-C18). A variety of lipophilicity parameters (log P) were calculated using different software products. Based on the correlations, nonlinear structure-activity models were derived between the retention constants, t r (retention time of investigation compounds) and log P values. Five high quality QSRR models were found to have a good predictive ability and close agreement between experimental and predicted values. The study showed that the retention constants can be used as a measure of lipophilicity of investigated compounds at a high significant level.
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