Configurational phase transition in AuxCu1−x nano-alloy: first principle and Monte-Carlo calculations

We report on the calculation of phase transition in the configurational state (i.e. atomic arrangement) of Au_xCu_1?x nanoparticle (or nano-alloy). The cluster expansion, represented by the formation energies of several atomic configurations, has been determined from full potential, linearized augmented-plane-wave first-principle calculation. The cluster expansion was then used as a Hamiltonian for the Monte-Carlo calculation of the phase transition between the configurational ground states (gs). Clear observation of plateau structures, associated with the calculated ‘gs’, in the plane of the composition (x) versus the chemical potential, have been observed at low temperatures <100?K. The plateaus smeared out at higher temperatures, giving rise to the order–disorder transition as the temperature rises. The critical temperature for this transition was estimated at 100?K, agreeing with the reported trend of the transition temperature with the nano-alloy size. Our results are thus relevant to applications concerning deposition of dispersed (i.e. well separated) nano-alloys.     

Synthesis,in vitro $$\alpha $$-glucosidase inhibitory activity,and in silico study of ( E)-thiosemicarbazones and ( E)-2-(2-(arylmethylene)hydrazinyl)-4-arylthiazole derivatives

This study is focused on the identification of thiazole-based inhibitors for the \(\alpha \)-glucosidase enzyme. For that purpose, (E)-2-(2-(arylmethylene)hydrazinyl)-4-arylthiazole derivatives were synthesized in two steps and characterized by various spectroscopic techniques. All derivatives and intermediates were evaluated for their in vitro \(\alpha \)-glucosidase inhibitory activity. Thiosemicarbazones 20 and 35, and cyclized thiazole derivatives 2, 5–11, 13, 15, 21–24, 27–31, and 36–37 showed significant inhibitory potential in the range of \(\hbox {IC}_{50}=6.2\pm 0.19\)–\(43.6\pm 0.23~\upmu \hbox {M}\) as compared to standard acarbose (\(\hbox {IC}_{50}=37.7\pm 0.19~\upmu \hbox {M}\)). A molecular modeling study was carried out to understand the binding interactions of compounds with the active site of enzyme.     

Theoretical Study of the Electronic and Optical Properties to Design Dye-Sensitivity for Using in Solar Cell Device

In this work, the structural and optoelectronic properties of phenanthrene-1,3,4-thaidiazoles oligomers were calculated using density functional theory (DFT) at B3LYP/6-31G(d) basis set level, to evaluate their possible application as organic semiconductor materials in photovoltaic and solar cell devices. For this reason, the energy gaps, frontier orbital (HOMO, and LUMO) distributions, total energies, Fermi level energies, work functions and maximum wavelength absorption, vertical absorption energies, and oscillator strengths have been investigated and discussed. The structures of phenanthrene-1,3,4-thiadiazoles oligomers are expanded from 1 to 10 thiadiazole monomeric units, to examine the increase of thiadiazole monomeric units on the optoelectronic properties. We observed that increased the number of monomeric units lead to significantly enhance the optoelectronic properties, which caused to decrease the gap energy from 3.69 eV in the structure with one thiadiazole ring just to 2.36 eV with 10 units. These changes give the shift of maximum absorption wavelengths from 376 to 578 nm. Consequently, these molecules have main absorption bands within the solar spectrum, to give the best performance for photovoltaic and organic solar cells devices.     

An Electric Fish-Based Arithmetic Optimization Algorithm for Feature Selection

With the widespread use of intelligent information systems, a massive amount of data with lots of irrelevant, noisy, and redundant features are collected; moreover, many features should be handled. Therefore, introducing an efficient feature selection (FS) approach becomes a challenging aim. In the recent decade, various artificial methods and swarm models inspired by biological and social systems have been proposed to solve different problems, including FS. Thus, in this paper, an innovative approach is proposed based on a hybrid integration between two intelligent algorithms, Electric fish optimization (EFO) and the arithmetic optimization algorithm (AOA), to boost the exploration stage of EFO to process the high dimensional FS problems with a remarkable convergence speed. The proposed EFOAOA is examined with eighteen datasets for different real-life applications. The EFOAOA results are compared with a set of recent state-of-the-art optimizers using a set of statistical metrics and the Friedman test. The comparisons show the positive impact of integrating the AOA operator in the EFO, as the proposed EFOAOA can identify the most important features with high accuracy and efficiency. Compared to the other FS methods whereas, it got the lowest features number and the highest accuracy in 50% and 67% of the datasets, respectively.     

The Impact of Apple Variety and the Production Methods on the Antibacterial Activity of Vinegar Samples

Apple vinegar is a natural product widely used in food and traditional medicine as it contains many bioactive compounds. The apple variety and production methods are two factors that play a major role in determining the quality of vinegar. Therefore, this study aims to determine the quality of apple vinegar samples from different varieties (Red Delicious, Gala, Golden Delicious, and Starking Delicious) prepared by three methods using small apple pieces, apple juice, and crushed apple, through determining the physicochemical properties and antibacterial activity of these samples. The antibacterial activity was studied against five pathogenic bacteria: Staphylococcus aureus, Klebsiella pneumonia, Escherichia coli (ATB: 57), Escherichia coli (ATB: 97), and Pseudomonas aeruginosa, using two methods, disk diffusion and microdilution, for determining the minimum inhibitory concentrations and the minimum bactericidal concentrations. The results of this study showed that the lowest pH value was 3.6 for Stark Delicious, obtained by liquid fermentation, and the highest acetic acid values were 4.7 and 4% for the vinegar of Red Delicious and Golden Delicious, prepared by solid fermentation, respectively. The results of the antibacterial activity showed considerable activity of apple vinegar on the tested strains. Generally, the Staphylococcus aureus strain appears less sensitive and Pseudomonas aeruginosa seems to be very sensitive against all samples, while the other strains have distinct sensitivities depending on the variety studied and the method used. A higher antibacterial activity was found in vinegar obtained by the apple pieces method and the Red Delicious variety, with a low MIC and MBC recorded, at 1.95 and 3.90 µL/mL, respectively. This study has shown that the choice of both apple variety and production method is therefore an essential step in determining and aiming for the desired quality of apple vinegar.     

Synthesis and stereochemical analysis of some norephedrine‐derived isoxazolidines

The diastereoselectivity in the cycloaddition reactions of several mono‐ and disubstituted alkenes with a (‐)norephedrine‐derived methylenenitrone has been investigated. The stereochemical analysis of the addition products (i.e., isoxazolidines) has been carried out by X‐ray, NMR, and chemical conversions. The NMR spectra of the isoxazolidines at low temperatures indicated the presence of either a single or a predominant invertomer. The stereochemistry of the invertomers and nitrogen inversion barriers are determined using complete line‐shape analysis and their dependence on solvent is discussed. Copyright © 2008 John Wiley & Sons, Ltd.     

Pharmacophore-Based Virtual Screening,Quantum Mechanics Calculations,and Molecular Dynamics Simulation Approaches Identified Potential Natural Antiviral Drug Candidates against MERS-CoV S1-NTD

Middle East respiratory syndrome coronavirus (MERS-CoV) is a highly infectious zoonotic virus first reported into the human population in September 2012 on the Arabian Peninsula. The virus causes severe and often lethal respiratory illness in humans with an unusually high fatality rate. The N-terminal domain (NTD) of receptor-binding S1 subunit of coronavirus spike (S) proteins can recognize a variety of host protein and mediates entry into human host cells. Blocking the entry by targeting the S1-NTD of the virus can facilitate the development of effective antiviral drug candidates against the pathogen. Therefore, the study has been designed to identify effective antiviral drug candidates against the MERS-CoV by targeting S1-NTD. Initially, a structure-based pharmacophore model (SBPM) to the active site (AS) cavity of the S1-NTD has been generated, followed by pharmacophore-based virtual screening of 11,295 natural compounds. Hits generated through the pharmacophore-based virtual screening have re-ranked by molecular docking and further evaluated through the ADMET properties. The compounds with the best ADME and toxicity properties have been retrieved, and a quantum mechanical (QM) based density-functional theory (DFT) has been performed to optimize the geometry of the selected compounds. Three optimized natural compounds, namely Taiwanhomoflavone B (Amb23604132), 2,3-Dihydrohinokiflavone (Amb23604659), and Sophoricoside (Amb1153724), have exhibited substantial docking energy >−9.00 kcal/mol, where analysis of frontier molecular orbital (FMO) theory found the low chemical reactivity correspondence to the bioactivity of the compounds. Molecular dynamics (MD) simulation confirmed the stability of the selected natural compound to the binding site of the protein. Additionally, molecular mechanics generalized born surface area (MM/GBSA) predicted the good value of binding free energies (ΔG bind) of the compounds to the desired protein. Convincingly, all the results support the potentiality of the selected compounds as natural antiviral candidates against the MERS-CoV S1-NTD.     

ab-initio investigations of electronic and magnetic properties of the tetragonal chalcopyrite BeTiTe2 compound: DFT + U study

The spin-polarised structural, electronic, and magnetic properties of the chalcopyrite BeTiTe₂ compound in tetragonal structure (Be_0.50Ti_0.50Te) have been studied by employing first-principles full-potential linearised augmented plane wave plus local orbitals (FP-L/APW?+?lo) method within the density functional theory (DFT) and implemented in WIEN2k code. The exchange and correlation energy are described in two frameworks of GGA (generalised gradient approximation) and GGA?+?U (U is the Hubbard term). The structural analysis confirms that the ferromagnetic phase of the tetragonal BeTiTe₂ compound (Be_0.50Ti_0.50Te) is energetically more favourable; also different equilibrium lattice parameters, such as lattice constants (a₀ and c₀), bulk modulus (B₀), and its first-pressure derivative (B?) have been evaluated in both paramagnetic and ferromagnetic phases. The electronic results of the tetragonal BeTiTe₂ compound show a complete half-metallic behaviour. Moreover, the computed total magnetic moment of this compound is close to 4 μ_B, confirming its half-metallic ferromagnetic nature.     

First principle calculation of accurate native defect levels in CaF<Subscript>2</Subscript>

We report on the first principle density functional calculation of the charge transition levels of native defects (vacancies and interstitials) in CaF₂ structure. The transition level was defined as the Fermi level where two charge states of given defect have the same formation energy. The common error in the band gap inherited to semiclocal density functional has been accounted for by incorporating the hybrid density functional method, leading to correct placement of the transition levels within the band gap. The band gap size from hybrid calculation has been validated using the full potential, Linearized Augmented Planewave method with the Modified-Becke-Johnson exchange potential. Prior to level calculations, we ensured that an agreement between the formation energies from small (95–97 atoms) and large (323–325 atoms) supercells was achieved after applying the Makov-Payne correction method. Our calculated transition level for the anion vacancy was 2.97 eV below the conduction band, agreeing with the experimental optical absorption band at 3.3 eV associated with the electron transition from the ground state F-center to the conduction band in CaF₂.     

Synthesis of phosphonodipeptide conjugates of ursolic acid and their homologs

To prepare novel derivatives of naturally bioactive 3β‐hydroxy‐urs‐12‐en‐28‐oic acid (ursolic acid) with unusual properties and broad spectrum of activities, a number of chemical reactions were conducted. First, a variety of α‐aminophosphonates were prepared by a series of reactions involving the three‐component Mannich type reaction as a key step. Second, an array of phosphonodipeptides and their homologs was synthesized through multistep reactions including condensation of phthalic anhydride with glycine or β‐alanine, chlorination of N‐blocked amino acids, coupling of acid chloride with α‐aminophosphonates and sequential hydrazinolysis. Finally, new classes of phosphonodipeptide conjugates of ursolic acid and their homologs were obtained by condensation of 3β‐acetoxy‐urs‐12‐en‐28‐oyl chloride with phosphonodipeptides and their homologs. © 2008 Wiley Periodicals, Inc. Heteroatom Chem 19:55–65, 2008; Published online in Wiley InterScience ( www.interscience.wiley.com ). DOI 10.1002/hc.20396