Microscale Thermophoresis and Molecular Modelling to Explore the Chelating Drug Transportation in the Milk to Infant

The microscale thermophoresis (MST) technique was utilized to investigate lactoferrin–drug interaction with the iron chelator, deferiprone, using label-free system. MST depends on the intrinsic fluorescence of one interacting partner. The results indicated a significant interaction between lactoferrin and deferiprone. The estimated binding constant for the lactoferrin–deferiprone interaction was 8.9 × 10⁻⁶ ± 1.6, SD, which is to be reported for the first time. Such significant binding between lactoferrin and deferiprone may indicate the potentiation of the drug secretion into a lactating mother’s milk. The technique showed a fast and simple approach to study protein–drug interaction while avoiding complicated labeling procedures. Moreover, the binding behavior of deferiprone within the binding sites of lactoferrin was investigated through molecular docking which reflected that deferiprone mediates strong hydrogen bonding with ARG121 and ASP297 in pocket 1 and forms H-bond and ionic interaction with ASN640 and ASP395, respectively, in pocket 2 of lactoferrin. Meanwhile, iron ions provide ionic interaction with deferiprone in both of the pockets. The molecular dynamic simulation further confirmed that the binding of deferiprone with lactoferrin brings conformational changes in lactoferrin that is more energetically stable. It also confirmed that deferiprone causes positive correlation motion in the interacting residues of both pockets, with strong negative correlation motion in the loop regions, and thus changes the dynamics of lactoferrin. The MM-GBSA based binding free energy calculation revealed that deferiprone exhibits ∆G TOTAL of −63,163 kcal/mol in pocket 1 and −63,073 kcal/mol in pocket 2 with complex receptor–ligand difference in pocket 1 and pocket 2 of −117.38 kcal/mol and −111.54 kcal/mol, respectively, which in turn suggests that deferiprone binds more strongly in the pocket 1. The free energy landscape of the lactoferrin–deferiprone complex also showed that this complex remains in a high energy state that confirms the strong binding of deferiprone with the lactoferrin. The current research concluded that iron-chelating drugs (deferiprone) can be transported from the mother to the infant in the milk because of the strong attachment with the lactoferrin active pockets.     

Optimized Green Extraction of Polyphenols from Cassia javanica L. Petals for Their Application in Sunflower Oil: Anticancer and Antioxidant Properties

The total phenolic content (TPC) from Cassia javanica L. petals were extracted using ethanolic solvent extraction at concentrations ranging from 0 to 90% and an SCF-CO₂ co-solvent at various pressures. Ultrasound-assisted extraction parameters were optimized using response surface methodology (RSM). Antioxidant and anticancer properties of total phenols were assessed. An SCF-CO₂ co-solvent extract was nano-encapsulated and applied to sunflower oil without the addition of an antioxidant. The results indicated that the best treatment for retaining TPC and total flavonoids content (TFC) was SCF-CO₂ co-solvent followed by the ultrasound and ethanolic extraction procedures. Additionally, the best antioxidant activity by β-carotene/linoleic acid and DPPH free radical-scavenging test systems was observed by SCF-CO₂ co-solvent then ultrasound and ethanolic extraction methods. SCF-CO₂ co-solvent recorded the highest inhibition % for PC3 (76.20%) and MCF7 (98.70%) and the lowest IC₅₀ value for PC3 (145 µ/mL) and MCF7 (96 µ/mL). It was discovered that fortifying sunflower oil with SCF-CO₂ co-solvent nanoparticles had a beneficial effect on free fatty acids and peroxide levels. The SCF-CO₂ method was finally found to be superior and could be used in large-scale processing.     

Electrochemical behavior of aluminum and some of its alloys in chloroaluminate ionic liquids: electrolytic extraction and electrorefining

The electrochemical behaviors of pure Al, Al–6%Si, Al–3%Cu, and Al–3.7%Cu–0.9%Mg–0.8%Pb–0.6%Fe alloys were investigated in the chloroaluminate ionic liquids 1-butyl-3-methylimidazolium chloride [BMIm]Cl/AlCl₃ (40/60 mol%) and 1-ethyl-3-methylimidazolium chloride [EMIm]Cl/AlCl₃ (40/60 mol%). Electrolytic extraction of copper from Al–Cu alloys in the employed ionic liquids was explored. The alloys were anodically dissolved in the ionic liquids and then pure copper was recovered under potentiostatic conditions. Due to the large difference between the deposition potentials of Cu and Al, pure Cu can be obtained without Al contamination. Electrorefining of Al–3%Cu and Al–6%Si alloys was also investigated in [BMIm]Cl/AlCl₃ (40/60 mol%) at room temperature. High purity aluminum deposits were obtained with significantly low energy consumption of about 2 kWh/kg of Al.     

Quadratic spline interpolation on uniform meshes

The interpolation problem at uniform mesh points of a quadratic splines(x _i)=f _i,i=0, 1,...,N ands(x ₀)=f₀ is considered. It is known that s–f=O(h ³) and s–f=O(h ²), whereh is the step size, and that these orders cannot be improved. Contrary to recently published results we prove that superconvergence cannot occur for any particular point independent off other than mesh points wheres=f by assumption. Best error bounds for some compound formulae approximatingf _i andf _i ⁽³⁾ are also derived.     

Robust H∞ control for linear Markovian jump systems with unknown nonlinearities

This paper studies the problem of stochastic stability and disturbance attenuation for a class of linear continuous-time uncertain systems with Markovian jumping parameters. The uncertainties are assumed to be nonlinear and state, control and external disturbance dependent. A sufficient condition is provided to solve the above problem. An H_∞ controller is designed such that the resulting closed-loop system is stochastically stable and has a disturbance attenuation γ for all admissible uncertainties. It is shown that the control law is in terms of the solutions of a set of coupled Riccati inequalities. A numerical example is included to demonstrate the potential of the proposed technique.     

Extending the Balas-Yu bounds on the number of maximal independent sets in graphs to hypergraphs and lattices

A result of Balas and Yu (1989) states that the number of maximal independent sets of a graph G is at most ^p+1, where is the number of pairs of vertices in G at distance 2, and p is the cardinality of a maximum induced matching in G. In this paper, we give an analogue of this result for hypergraphs and, more generally, for subsets of vectors in the product of n lattices =₁××_n, where the notion of an induced matching in G is replaced by a certain binary tree each internal node of which is mapped into . We show that our bounds may be nearly sharp for arbitrarily large hypergraphs and lattices. As an application, we prove that the number of maximal infeasible vectors x=₁××_n for a system of polymatroid inequalities does not exceed max{Q,^logt/c(2Q,)}, where is the number of minimal feasible vectors for the system, , , and c(,) is the unique positive root of the equation 2^c(^c/log–1)=1. This bound is nearly sharp for the Boolean case ={0,1}ⁿ, and it allows for the efficient generation of all minimal feasible sets to a given system of polymatroid inequalities with quasi-polynomially bounded right-hand sides . This research was supported by the National Science Foundation (Grant IIS-0118635), and by the Office of Naval Research (Grant N00014-92-J-1375). The second and third authors are also grateful for the partial support by DIMACS, the National Science Foundation's Center for Discrete Mathematics and Theoretical Computer Science.Mathematics Subject Classification (2000):20E28, 20G40, 20C20     

Pulsed-field gradient nuclear magnetic resonance study of transport properties of fluid catalytic cracking catalysts

Pulsed-field gradient nuclear magnetic resonance (PFG NMR) has been applied to study molecular diffusion in industrial fluid catalytic cracking (FCC) catalysts and in USY zeolite for a broad range of molecular displacements and temperatures. The results of this study have been used to elucidate the relevance of molecular transport on various displacements for the rate of molecular exchange between catalyst particles and their surroundings. It turned out that this rate, which may determine the overall rate and selectivity of FCC process, is primarily related to the diffusion mode associated with displacements larger than the size of zeolite crystals located in the particles but smaller than the size of the particles. This conclusion has been confirmed by comparative studies of the catalytic performance of different FCC catalysts.