Kinetic schemes for the relativistic gas dynamics

Summary. A kinetic solution for the relativistic Euler equations is presented. This solution describes the flow of a perfect gas in terms of the particle density n, the spatial part of the four-velocity u and the inverse temperature . In this paper we present a general framework for the kinetic scheme of relativistic Euler equations which covers the whole range from the non-relativistic limit to the ultra-relativistic limit. The main components of the kinetic scheme are described now. (i) There are periods of free flight of duration _M, where the gas particles move according to the free kinetic transport equation. (ii) At the maximization times t_n=n_M, the beginning of each of these free-flight periods, the gas particles are in local equilibrium, which is described by Jüttners relativistic generalization of the classical Maxwellian phase density. (iii) At each new maximization time t_n>0 we evaluate the so called continuity conditions, which guarantee that the kinetic scheme satisfies the conservation laws and the entropy inequality. These continuity conditions determine the new initial data at t_n. iv If in addition adiabatic boundary conditions are prescribed, we can incorporate a natural reflection method into the kinetic scheme in order to solve the initial and boundary value problem. In the limit _M0 we obtain the weak solutions of Eulers equations including arbitrary shock interactions. We also present a numerical shock reflection test which confirms the validity of our kinetic approach. Mathematics Subject Classification (1991):65M99, 76Y05This work is supported by the project Long-time behaviour of nonlinear hyperbolic systems of conservation laws and their numerical approximation, contract # DFG WA 633/7-2.     

A general Struble's technique for solving an nth order weakly non-linear differential system with damping

A general formula (based on the method of variation of parameters) has been presented for determining an approximate solution of an nth order n=2,3,… weakly non-linear differential system with several damping effects. The general solution covers the under-damped, undamped and over-damped cases. The formulation as well as determination of the solution is simple. The method is illustrated by several examples.     

Thermal and concentration convection in nanofluids for peristaltic flow of magneto couple stress fluid in a nonuniform channel

Journal of Thermal Analysis and Calorimetry - This article addresses the influence of double-diffusivity convection in nanofluids in relation to peristaltic flow of magneto couple stress fluid in a...     

Bifurcation analysis and chaos control in a host‐parasitoid model

We investigate the qualitative behavior of a host‐parasitoid model with a strong Allee effect on the host. More precisely, we discuss the boundedness, existence and uniqueness of positive equilibrium, local asymptotic stability of positive equilibrium and existence of Neimark–Sacker bifurcation for the given system by using bifurcation theory. In order to control Neimark–Sacker bifurcation, we apply pole‐placement technique that is a modification of OGY method. Moreover, the hybrid control methodology is implemented in order to control Neimark–Sacker bifurcation. Numerical simulations are provided to illustrate theoretical discussion. Copyright © 2017 John Wiley & Sons, Ltd.     

Metallic Single‐Unit‐Cell Orthorhombic Cobalt Diselenide Atomic Layers: Robust Water‐Electrolysis Catalysts

The bottleneck in water electrolysis lies in the kinetically sluggish oxygen evolution reaction (OER). Herein, conceptually new metallic non‐metal atomic layers are proposed to overcome this drawback. Metallic single‐unit‐cell CoSe₂ sheets with an orthorhombic phase are synthesized by thermally exfoliating a lamellar CoSe₂‐DETA hybrid. The metallic character of orthorhombic CoSe₂ atomic layers, verified by DFT calculations and temperature‐dependent resistivities, allows fast oxygen evolution kinetics with a lowered overpotential of 0.27 V. The single‐unit‐cell thickness means 66.7 % of the Co²⁺ ions are exposed on the surface and serve as the catalytically active sites. The lowered Co²⁺ coordination number down to 1.3 and 2.6, gives a lower Tafel slope of 64 mV dec^?1 and higher turnover frequency of 745 h^?1. Thus, the single‐unit‐cell CoSe₂ sheets have around 2 and 4.5 times higher catalytic activity compared with the lamellar CoSe₂‐DETA hybrid and bulk CoSe₂.     

Cholinesterase inhibiting and antiplasmodial steroidal alkaloids from Sarcococca hookeriana

Bioguided phytochemical investigation of Sarcococca hookeriana with respect to the cholinesterase enzyme inhibitory assay yielded two new pregnane-type steriodal alkaloids hookerianamide H (1) and hookerianamide I (2), along with three known alkaloids N(a)-methylepipachysamine D (3), sarcovagine C (4) and dictyophlebine (5). Their structures were determined with the aid of extensive spectroscopic analysis. All compounds showed good inhibitory activities against the enzymes acetylcholinesterase (IC(50) 2.9-34.1 microM) and butyrylcholinesterase (IC(50) 0.3-3.6 microM). These compounds also showed moderate antiplasmodial activity (IC(50) 2.4-10.3 microM) against the Plasmodium falciparum chloroquine resistant W2 strain.     

Discovery of Potential Antiviral Compounds against Hendra Virus by Targeting Its Receptor-Binding Protein (G) Using Computational Approaches

Hendra virus (HeV) belongs to the paramyxoviridae family of viruses which is associated with the respiratory distress, neurological illness, and potential fatality of the affected individuals. So far, no competitive approved therapeutic substance is available for HeV. For that reason, the current research work was conducted to propose some novel compounds, by adopting a Computer Aided Drug Discovery approach, which could be used to combat HeV. The G attachment Glycoprotein (Ggp) of HeV was selected to achieve the primary objective of this study, as this protein makes the entry of HeV possible in the host cells. Briefly, a library of 6000 antiviral compounds was screened for potential drug-like properties, followed by the molecular docking of short-listed compounds with the Protein Data Bank (PDB) structure of Ggp. Docked complexes of top two hits, having maximum binding affinities with the active sites of Ggp, were further considered for molecular dynamic simulations of 200 ns to elucidate the results of molecular docking analysis. MD simulations and Molecular Mechanics Energies combined with the Generalized Born and Surface Area (MMGBSA) or Poisson–Boltzmann and Surface Area (MMPBSA) revealed that both docked complexes are stable in nature. Furthermore, the same methodology was used between lead compounds and HeV Ggp in complex with its functional receptor in human, Ephrin-B2. Surprisingly, no major differences were found in the results, which demonstrates that our identified compounds can also perform their action even when the Ggp is attached to the Ephrin-B2 ligand. Therefore, in light of all of these results, we strongly suggest that compounds (S)-5-(benzylcarbamoyl)-1-(2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl)-6-oxo-3,6-dihydropyridin-1-ium-3-ide and 5-(cyclohexylcarbamoyl)-1-(2-((2-(3-fluorophenyl)-2-methylpropyl)amino)-2-oxoethyl)-6-oxo-3,6-dihydropyridin-1-ium-3-ide could be considered as potential therapeutic agents against HeV; however, further in vitro and in vivo experiments are required to validate this study.     

Effects of Shrimp Peptide Hydrolysate on Intestinal Microbiota Restoration and Immune Modulation in Cyclophosphamide-Treated Mice

The gut microbiota is important in regulating host metabolism, maintaining physiology, and protecting immune homeostasis. Gut microbiota dysbiosis affects the development of the gut microenvironment, as well as the onset of various external systemic diseases and metabolic syndromes. Cyclophosphamide (CTX) is a commonly used chemotherapeutic drug that suppresses the host immune system, intestinal mucosa inflammation, and dysbiosis of the intestinal flora. Immunomodulators are necessary to enhance the immune system and prevent homeostasis disbalance and cytotoxicity caused by CTX. In this study, shrimp peptide hydrolysate (SPH) was evaluated for immunomodulation, intestinal integration, and microbiota in CTX-induced immunosuppressed mice. It was observed that SPH would significantly restore goblet cells and intestinal mucosa integrity, modulate the immune system, and increase relative expression of mRNA and tight-junction associated proteins (Occludin, Zo-1, Claudin-1, and Mucin-2). It also improved gut flora and restored the intestinal microbiota ecological balance by removing harmful microbes of various taxonomic groups. This would also increase the immune organs index, serum levels of cytokines (IFN-ϒ, IL1β, TNF-α, IL-6), and immunoglobin levels (IgA, IgM). The Firmicutes/Bacteroidetes proportion was decreased in CTX-induced mice. Finally, SPH would be recommended as a functional food source with a modulatory effect not only on intestinal microbiota, but also as a potential health-promoting immune function regulator.     

A Comprehensive In Silico Exploration of Pharmacological Properties,Bioactivities, Molecular Docking,and Anticancer Potential of Vieloplain F from Xylopia vielana Targeting B-Raf Kinase

Compounds derived from plants have several anticancer properties. In the current study, one guaiane-type sesquiterpene dimer, vieloplain F, isolated from Xylopia vielana species, was tested against B-Raf kinase protein (PDB: 3OG7), a potent target for melanoma. A comprehensive in silico analysis was conducted in this research to understand the pharmacological properties of a compound encompassing absorption, distribution, metabolism, excretion, and toxicity (ADMET), bioactivity score predictions, and molecular docking. During ADMET estimations, the FDA-approved medicine vemurafenib was hepatotoxic, cytochrome-inhibiting, and non-cardiotoxic compared to the vieloplain F. The bioactivity scores of vieloplain F were active for nuclear receptor ligand and enzyme inhibitor. During molecular docking experiments, the compound vieloplain F has displayed a higher binding potential with −11.8 kcal/mol energy than control vemurafenib −10.2 kcal/mol. It was shown that intermolecular interaction with the B-Raf complex and the enzyme’s active gorge through hydrogen bonding and hydrophobic contacts was very accurate for the compound vieloplain F, which was then examined for MD simulations. In addition, simulations using MM-GBSA showed that vieloplain F had the greatest propensity to bind to active site residues. The vieloplain F has predominantly represented a more robust profile compared to control vemurafenib, and these results opened the road for vieloplain F for its utilization as a plausible anti-melanoma agent and anticancer drug in the next era.     

In Silico Analysis and Functional Characterization of Antimicrobial and Insecticidal Vicilin from Moth Bean (Vigna aconitifolia (Jacq.) Marechal) Seeds

Vicilin has nutraceutical potential and different noteworthy medicative health-promoting biotic diversions, and it is remarkable against pathogenic microorganisms and insects. In this study, Vigna aconitifolia vicilin (VacV) has been identified and characterized from the seed of Vigna aconitifolia (Jacq.) Marechal (Moth beans). LC-MS/MS analysis of VacV provided seven random fragmented sequences comprising 238 residues, showing significant homology with already reported Vigna radiata vicilin (VraV). VacV was purified using ammonium sulfate precipitation (60%) followed by size exclusion chromatography on Hi-Load 16/60 Superdex 200 pg column and anion-exchange chromatography (Hi trap Q FF column). Purified VacV showed a major ~50 kDa band and multiple lower bands on 12% sodium dodecyl sulfate polyacrylamide gel electrophoresis (SDS-PAGE) under both reduced and non-reduced conditions. After all, a three-dimensional molecular structure of VacV was predicted, which showed β-sheeted molecular conformation similar to crystallographic structure of VraV. All Vicilins from V. aconitifolia and other plants were divided into six sub-groups by phylogenetic analysis, and VacV shared a high degree of similarity with vicilins of Vigna radiata, Pisum sativum, Lupinus albus, Cicer arietinum and Glycine max. Additionally, VacV (20 μg) has significant growth inhibition against different pathogenic bacteria along strong antifungal activity (50 μg). Likewise, VacV (3.0 mg) produced significant growth reduction in Rice Weevil Sitophilus oryzae larvae after 9 days compared with control. Furthermore, by using MMT assay, the cytotoxicity effect of VacV on the growth of HepG2 liver cancerous cells was tested. VacV showed cytotoxicity against the HepG-2 line and the acquired value was 180 µg after 48 h. Finally, we performed molecular docking against caspase-3 protein (PDB ID: 3DEI) for VacV bioactive receptor interface residues. Hence, our results reveal that VacV, has nutraceutical potential and moth beans can be used as a rich resource of functional foods.