Hydrogen bonding and π–π interactions in the cocrystal salt [Fe(bpe)2(H2O)4](TCEP)2·2(bpe) [bpe is trans‐1,2‐bis(pyridin‐4‐yl)ethene and TCEP is 1,1,3,3‐tetracyano‐2‐ethoxypropenide]

The cocrystal salt tetraaquabis[trans‐1,2‐bis(pyridin‐4‐yl)ethene‐κN]iron(II) bis(1,1,3,3‐tetracyano‐2‐ethoxypropenide)–trans‐1,2‐bis(pyridin‐4‐yl)ethene (1/2), [Fe(C₁₂H₁₀N₂)₂(H₂O)₄](C₉H₅N₄O)₂·2C₁₂H₁₀N₂, is a rare example of a mononuclear Fe^II compound with trans‐1,2‐bis(pyridin‐4‐yl)ethane (bpe) ligands. The complex cation resides on a crystallographically imposed inversion center and exhibits a tetragonally distorted octahedral coordination geometry. Both the symmetry‐independent bpe ligand and the cocrystallized bpe molecule are essentially planar. The 1,1,3,3‐tetracyano‐2‐ethoxypropenide counter‐ion is nonplanar and the bond lengths are consistant with significant electron delocalization. The extended structure exhibits an extensive O—H…N hydrogen‐bonding network with layers of complex cations joined by the cocrystallized bpe. Both the coordinated and the cocrystallized bpe are involved in π–π interactions. Hirshfeld and fingerprint plots reveal the important intermolecular interactions. Density functional theory was used to estimate the strengths of the hydrogen‐bonding and π–π interactions, and suggest that the O—H…N hydrogen bonds enhance the strength of the π‐interactions by increasing the polarization of the pyridine rings.     

Exact analytical results for density profile in Fourier space and elastic scattering function of a rotating harmonically confined ultra-cold Fermi gas

In this paper, the system dealt with consisting of an ultra-cold neutral spin-polarized Fermi gas undergoing rotation (or in the so-called synthetic magnetic field) trapped by an anisotropic harmonic potential in a two and three-dimensional space at zero temperature. Using the so-called Bloch propagator as a tool, we derive exact closed-form expressions for particle density in Fourier space which are valid for an arbitrary particle number confined by a two and three-dimensional rotating anisotropic harmonic trap. Numerical illustrations and discussions are presented. The results can be easily generalized at finite temperatures. The crossover from two-dimensional to the one-dimensional regime is shown to be reflected in the shape of the density distribution in Fourier space at very fast rotating velocity (or at strong synthetic magnetic field). In addition, an exact analytical expression of the elastic scattering factor is found, a quantity of interest used to probe the spatial distribution of the quantum gases.     

Synthesis and antibacterial evaluation of new N- and S-glycosides analogues with dinitrophenyl-substituted heterocyclic bases

Four N- and S-glycosides 13–16 having nucleobases 7–12 binding to sugar molecules from one side and to 3,5-dinitrophenyl moieties from another side were synthesized from 3,5-dinitrobenzoic acid 2. The synthetic intermediates, hydrazide 5 and thiosemicarbazide 6 regarded as important key compounds for the synthesis of nucleobases 7–12, each was obtained by two approaches. Structures of synthesized compounds were determined spectroscopically. Antibacterial activities for synthetic intermediates and glycosides were assessed using the paper disk diffusion method against Gram-negative bacteria: Pseudomonas aeruginosa, Pseudomonas fluorescens, and Escherichia coli and Gram-positive bacteria: Bacillus cereus and Staphylococcus aureus. Some of the synthetic compounds showed variant activity against some of the microorganisms tested. Nucleobases 8–10 and 12 showed moderate to slight activity against microorganisms under test at relatively high concentration, while the N-glycosides 14 and 15 exhibited persistent effect even at lower concentrations. Commercially available antibiotics polymyxine and oxytetracycline were used as positive controls.     

Validation of Monte Carlo simulation of 6 MV photon beam produced by Varian Clinac 2100 linear accelerator using BEAMnrc code and DOSXYZnrc code

The Monte Carlo model for the photon-beam output from the Varian Clinac 2100 linear accelerator was validated to compare the calculated to measured PDD and beam dose profiles The Monte Carlo calculation method is considered to be the most accurate method for dose calculation in radiotherapy. The objective of this study is to build a Monte Carlo geometry of Varian Clinac 2100 linear accelerator as realistically as possible. The Monte Carlo codes used in this work were the BEAMnrc code to simulate the photons beam and the DOSXYZnrc code to examinate the absorbed dose in the water phantom. We have calculated percentage depth dose (PDD) and beam profiles of the 6 MV photon beam for the 6 × 6 cm², 10 × 10 cm² and 15 × 15 cm² field sizes. We have used the gamma index technique for the quantitative evaluation to compare the measured and calculated distributions. Good agreement was found between calculated PDD and beam profile compared to measured data. The comparison was evaluated using the gamma index method and the criterions were 3% for dose difference and 3 mm for distance to agreement. The gamma index acceptance rate was more than 97% of both distribution comparisons PDDs and dose profiles and our results were more developed and accurate. The Varian Clinac 2100 linear accelerator was accurately modeled using Monte Carlo codes: BEAMnrc and DOSXYZnrc codes package.     

Photon beam softening coefficients evaluation for a 6 MeV photon beam for an aluminum slab: Monte Carlo study using BEAMnrc Code,DOSXYZnrc Code,and BEAMDP code

Determination and understanding the photon beam attenuation by the photon beam modifier and the radiation beam softening for clinical use is more important part of material study for the beam modifier enhancements and the linac improvements. A Monte Carlo model was used to simulate 6 MeV photon beams from a Varian Clinac 2100 accelerator with the flattening filter and the later was replaced by the aluminum slab with variable thickness. The Monte Carlo geometry was validated by a gamma index acceptance rate of 99% in PDD and 98% in dose profiles, the gamma criteria was 3% for dose difference and 3 mm for distance to agreement. The purpose was to investigate aluminum material attenuation and beam softening coefficients as a function of the inserted aluminum slab thickness and of off-axis distance. The attenuation and beam softening coefficients were not identical for the same off-axis distance and they varied as a function of aluminum slab thickness. The results of our study were shown that the beam softening coefficients were varied with thickness beam modifier material used for beam softening and the off-axis distance inside the irradiation field. Thereafter, the softening coefficient a ₁ have a maximum of 2.5 × 10^–1 cm^–1 for the aluminum slab thickness of 1 mm, 1.4 × 10^–1 cm^–1 for the aluminum slab thickness of 1.5 mm and 4.47 × 10^–2 cm^–1 for the aluminum slab thickness of 2 mm. The maximum of the second softening coefficient a ₂ was 1.02 × 10^–2 cm^–2 for the aluminum slab thickness of 1 mm, was 1.92 × 10^–2 cm^–2 for the aluminum slab thickness of 1.5 mm and was 1.93 × 10^–2 cm^–2 for the aluminum slab thickness of 2 mm. Our study can be a basic investigation of photon beam softening material that will be used in the future linac configuration and also in the photon beam modifiers.     

First-principles study of the structural and thermodynamic properties of AsNMg3 antiperovskite

The structural and elastic properties of the antiperovskite semiconductor AsNMg₃ are investigated using the full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method within the generalized gradient in the frame of the density functional theory. The ground state properties such as lattice constant, bulk modulus, pressure derivative of the bulk modulus and elastic constants are in good agreement with numerous experimental and theoretical data. Through the quasi-harmonic Debye model, in which the phononic effects are considered, we have obtained successfully the thermodynamic properties such as the thermal expansion coefficient, Debye temperature and specific heats in the whole pressure range from 0 to 30 GPa and temperature range from 0 to 1200 K.     

Biological Potentials and Phytochemical Constituents of Raw and Roasted Nigella arvensis and Nigella sativa

Nigella species are widely used to cure various ailments. Their health benefits, particularly from the seed oils, could be attributed to the presence of a variety of bioactive components. Roasting is a critical process that has historically been used to facilitate oil extraction and enhance flavor; it may also alter the chemical composition and biological properties of the Nigella seed. The aim of this study was to investigate the effect of the roasting process on the composition of the bioactive components and the biological activities of Nigella arvensis and Nigella sativa seed extracts. Our preliminary study showed that seeds roasted at 50 °C exhibited potent antimicrobial activities; therefore, this temperature was selected for roasting Nigella seeds. For extraction, raw and roasted seed samples were macerated in methanol. The antimicrobial activities against Streptococcus agalactiae, Streptococcus epidermidis, Streptococcus pyogenes, Candida albicans, Escherichia coli, Enterobacter aerogenes, Klebsiella pneumoniae, and Klebsiella oxytoca were determined by measuring the diameter of the zone of inhibition. The cell viability of extracts was tested in a colon carcinoma cell line, HCT-116, by using a microculture tetrazolium technique (MTT) assay. Amino acids were extracted and quantified using an automatic amino acid analyzer. Then, gas chromatography–mass spectrometry (GC–MS) analysis was performed to identify the chemical constituents and fatty acids. As a result, the extracts of raw and roasted seeds in both Nigella species showed strong inhibition against Klebsiella oxytoca, and the raw seed extract of N. arvensis demonstrated moderate inhibition against S. pyogenes. The findings of the MTT assay indicated that all the extracts significantly decreased cancer cell viability. Moreover, N. sativa species possessed higher contents of the measured amino acids, except tyrosine, cystine, and methionine. The GC–MS analysis of extracts showed the presence of 22 and 13 compounds in raw and roasted N. arvensis, respectively, and 9 and 11 compounds in raw and roasted N. sativa, respectively. However, heat treatment decreased the detectable components to 13 compounds in roasted N. arvensis and increased them in roasted N. sativa. These findings indicate that N. arvensis and N. sativa could be potential sources of anticancer and antimicrobials, where the bioactive compounds play a pivotal role as functional components.     

Flavonoids as Potential Anti-Inflammatory Molecules: A Review

Hydroxylated polyphenols, also called flavonoids, are richly present in vegetables, fruits, cereals, nuts, herbs, seeds, stems, and flowers of numerous plants. They possess numerous medicinal properties such as antioxidant, anti-cancer, anti-microbial, neuroprotective, and anti-inflammation. Studies show that flavonoids activate antioxidant pathways that render an anti-inflammatory effect. They inhibit the secretions of enzymes such as lysozymes and β-glucuronidase and inhibit the secretion of arachidonic acid, which reduces inflammatory reactions. Flavonoids such as quercetin, genistein, apigenin, kaempferol, and epigallocatechin 3-gallate modulate the expression and activation of a cytokine such as interleukin-1beta (IL-1β), Tumor necrosis factor-alpha (TNF-α), interleukin-6 (IL-6), and interleukin-8 (IL-8); regulate the gene expression of many pro-inflammatory molecules such s nuclear factor kappa-light chain enhancer of activated B cells (NF-κB), activator protein-1 (AP-1), intercellular adhesion molecule-1 (ICAM), vascular cell adhesion molecule-1 (VCAM), and E-selectins; and also inhibits inducible nitric oxide (NO) synthase, cyclooxygenase-2, and lipoxygenase, which are pro-inflammatory enzymes. Understanding the anti-inflammatory action of flavonoids provides better treatment options, including coronavirus disease 2019 (COVID-19)-induced inflammation, inflammatory bowel disease, obstructive pulmonary disorder, arthritis, Alzheimer’s disease, cardiovascular disease, atherosclerosis, and cancer. This review highlights the sources, biochemical activities, and role of flavonoids in enhancing human health.     

Comparative Quantification of the Phenolic Compounds,Piperine Content,and Total Polyphenols along with the Antioxidant Activities in the Piper trichostachyon and P. nigrum

India is the largest producer in the world of black pepper and it is the center of origin for Piper. The present study gives a comparative account of the chemical composition of the Piper nigrum and its wild putative parent the P. trichostachyon. Microextractions were performed and the quantification of six phenolic compounds (namely epicatechin, gallic acid, catechol, chlorogenic acid, caffeic acid, and catechin), piperine from leaves, petioles, and the fruits of both the species, were accomplished using the RP-UFLC system. The polyphenols (phenolic, flavonoid) and their antioxidant activities were also estimated. Among the six phenolic compounds studied, only three were detected and quantified. The polyphenol content correlating to the antioxidant activities was higher in the P. trichostachyon, whereas the piperine content was 108 times greater in the P. nigrum fruits. The Piper trichostachyon comparatively showed a higher content of polyphenols. The microextractions reduced the solvent consumption, the quantity of the plant material, and the amount of time used for the extraction. The first report on the TPC, TF, and the antioxidant activity of the P. trichostachyon has been described, and it also forms a scientific basis for its use in traditional medicine. The petioles of both species are good sources of phenolic compounds. A quantitative chemical analysis is a useful index in the identification and comparison of the species.