Expression ofAscaris suum malic enzyme in a mutantEscherichia coli allows production of succinic acid from glucose

Applied Biochemistry and Biotechnology - The malic enzyme gene ofAscaris suum was cloned into the vector pTRC99a in two forms encoding alternative arnino-termini. The resulting plasmids, pMEAl and...     

Phenolic compounds,essential oil composition,and antioxidant activity of Angelica purpurascens (Avé-Lall.) Gill

In this study, methanol extracts (MEs) and essential oil (EO) of Angelica purpurascens (Avé-Lall.) Gill obtained from different parts (root, stem, leaf, and seed) were evaluated in terms of antioxidant activity, total phenolics, compositions of phenolic compound, and essential oil with the methods of 2,2-azino-bis(3ethylbenzo-thiazoline-6-sulfonic acid (ABTS•⁺), 2,2-diphenyl-1-picrylhydrazil (DPPH•) radical scavenging activities, and ferric reducing/antioxidant power (FRAP), the Folin–Ciocalteu, liquid chromatography−tandem mass spectrometry (LC−MS/MS), and gas chromatography-mass spectrometry (GC−MS), respectively. The root extract of A. purpurascens exhibited the highest ABTS•⁺, DPPH•, and FRAP activities (IC₅₀: 0.05 ± 0.0001 mg/mL, IC₅₀: 0.06 ± 0.002 mg/mL, 821.04 ± 15.96 µM TEAC (Trolox equivalent antioxidant capacity), respectively). Moreover, EO of A. purpurascens root displayed DPPH• scavenging activity (IC₅₀: 2.95 ± 0.084 mg/mL). The root extract had the highest total phenolic content (438.75 ± 16.39 GAE (gallic acid equivalent), µg/mL)). Twenty compounds were identified by LC−MS/MS. The most abundant phenolics were ferulic acid (244.39 ± 15.64 μg/g extract), benzoic acid (138.18 ± 8.84 μg/g extract), oleuropein (78.04 ± 4.99 μg/g extract), and rutin (31.21 ± 2.00 μg/g extract) in seed, stem, root, and leaf extracts, respectively. According to the GC−MS analysis, the major components were determined as α-bisabolol (22.93%), cubebol (14.39%), α-pinene (11.63%), and α-limonene (9.41%) among 29 compounds. Consequently, the MEs and EO of A. purpurascens can be used as a natural antioxidant source.     

Computational Approaches to Discover Novel Natural Compounds for SARS-CoV-2 Therapeutics

Scientists all over the world are facing a challenging task of finding effective therapeutics for the coronavirus disease (COVID-19). One of the fastest ways of finding putative drug candidates is the use of computational drug discovery approaches. The purpose of the current study is to retrieve natural compounds that have obeyed to drug-like properties as potential inhibitors. Computational molecular modelling techniques were employed to discover compounds with potential SARS-CoV-2 inhibition properties. Accordingly, the InterBioScreen (IBS) database was obtained and was prepared by minimizing the compounds. To the resultant compounds, the absorption, distribution, metabolism, excretion and toxicity (ADMET) and Lipinski's Rule of Five was applied to yield drug-like compounds. The obtained compounds were subjected to molecular dynamics simulation studies to evaluate their stabilities. In the current article, we have employed the docking based virtual screening method using InterBioScreen (IBS) natural compound database yielding two compounds has potential hits. These compounds have demonstrated higher binding affinity scores than the reference compound together with good pharmacokinetic properties. Additionally, the identified hits have displayed stable interaction results inferred by molecular dynamics simulation results. Taken together, we advocate the use of two natural compounds, STOCK1N-71493 and STOCK1N-45683 as SARS-CoV-2 treatment regime.     

Advancing MXene Electrocatalysts for Energy Conversion Reactions: Surface,Stoichiometry, and Stability

MXenes, due to their tailorable chemistry and favourable physical properties, have great promise in electrocatalytic energy conversion reactions. To exploit fully their enormous potential, further advances specific to electrocatalysis revolving around their performance, stability, compositional discovery and synthesis are required. The most recent advances in these aspects are discussed in detail: surface functional and stoichiometric modifications which can improve performance, Pourbaix stability related to their electrocatalytic operating conditions, density functional theory and advances in machine learning for their discovery, and prospects in large scale synthesis and solution processing techniques to produce membrane electrode assemblies and integrated electrodes. This Review provides a perspective that is complemented by new density functional theory calculations which show how these recent advances in MXene material design are paving the way for effective electrocatalysts required for the transition to integrated renewable energy systems.     

An optimal greedy routing algorithm for triangulated polygons

In this paper, we prove that a triangulated polygon G admits a greedy embedding into an appropriate semi-metric space such that using an appropriate distance definition, for any two vertices u and w in G, a most virtual distance decreasing path is always a minimum-edge path between u and w. Therefore, our greedy routing algorithm is optimal. The greedy embedding of G can be obtained in linear time. To the best of our knowledge, this is the first optimal greedy routing algorithm for a nontrivial subcategory of graphs.     

Three‐dimensional finite element modelling of coupled free/porous flows: applications to industrial and environmental flows

Conjunctive modelling of free/porous flows provides a powerful and cost‐effective tool for designing industrial filters used in the process industry and also for quantifying surface–subsurface flow interactions, which play a significant role in urban flooding mechanisms resulting from sea‐level rise and climate changes. A number of well‐established schemes are available in the literature for simulation of such regimes; however, three‐dimensional (3D) modelling of such flow systems still presents numerical and practical challenges. This paper presents the development of a fully 3D, transient finite element model for the prediction and quantitative analyses of the hydrodynamic behaviour encountered in industrial filtrations and environmental flows represented by coupled flows. The weak‐variational formulation in this model is based on the use of C⁰ continuous equal‐order Lagrange polynomial functions for velocity and pressure fields represented by 3D hexahedral finite elements. A mixed UVWP finite element scheme based on the standard Galerkin technique satisfying the Ladyzhenskaya–Babuska–Brezzi stability criterion through incorporation of an artificial compressibility term in the continuity equation has been employed for the solution of coupled partial differential equations. We prove that the discretization generates unified stabilization for both the Navier–Stokes and Darcy equations and preserves the geometrical flexibility of the computational grids. A direct node‐linking procedure involving the rearrangement of the global stiffness matrix for the interface elements has been developed by the authors, which is utilized to couple the governing equations in a single model. A variety of numerical tests are conducted, indicating that the model is capable of yielding theoretically expected and accurate results for free, porous and coupled free/porous problems encountered in industrial and environmental engineering problems representing complex filtration (dead‐end and cross‐flow) and interacting surface–subsurface flows. The model is computationally cost‐effective, robust, reliable and easily implementable for practical design of filtration equipments, investigation of land use for water resource availability and assessment of the impacts of climatic variations on environmental catastrophes (i.e. coastal and urban floods). The model developed in this work results from the extension of a multi‐disciplinary project (AEROFIL) primarily sponsored by the European aerospace industries for development of a computer simulation package (Aircraft Cartridge Filter Analysis Modelling Program), which was successfully utilized and deployed for designing hydraulic dead‐end filters used in Airbus A380.Copyright © 2012 John Wiley & Sons, Ltd.     

Applications of SMP Bounds to Multi-class Traffic in High-speed Networks

In this paper, we consider the stochastic fluid-flow model of a single node in a high-speed telecommunication network handling multi-class traffic. The node has multiple buffers, one for each class of traffic. The contents of these buffers are multiplexed onto a single output channel using one of the service scheduling policies: the Timed Round Robin Policy or the Static Priority Service Policy. The Quality of Service requirements for each class are based on cell loss probabilities. Using effective bandwidth methodologies and the recently developed bounds for semi-Markov modulated traffic, we solve call admission control problems for the two service scheduling policies at this node. We compare the performance of the effective bandwidth methodologies and the SMP bounds technique. We also numerically compare the performance of the two service scheduling policies.     

Dopant-site occupancies and superconducting properties of the Fe-substituted La2.5Nd0.5CaBa3(Cu1−xFex)7Oz perovskite

The structural and superconducting properties of single-phase Fe-substituted La_2.5Nd_0.5CaBa₃(Cu_1−xFe_x)₇O_z (LNCBCuFe) with 0.0x0.06 compounds having triple-perovskite structure are investigated using X-ray diffraction, a.c. susceptibility, d.c. magnetization, oxygen content and Mössbauer effect measurements. Mössbauer spectral analysis of x=0.03 sample displays unusual Fe-dopant site occupancies and the Cu(2) plane to Cu(1) chain site ratio in the LNCBCuFe are quite different from those of the usual Fe-doped YBa₂Cu₃O_7−δ. Specifically, we observe substantial occupation of a new chain-associated quasi-octahedral site, E, at 300 K which transforms into the well-known distorted tetrahedron chain site, A, on lowering the temperature to 78 K. The observed reduction of T_c with increasing x in LNCBCuFe supports the view that the hole filling mechanism contributes predominantly to the suppression of superconductivity by Fe.