Phytochemical profiling and evaluation of compounds targeting Leishmania N-myristoyltransferase: molecular docking, drug-likeness, and toxicity analyses.

Background: has long been recognized for its therapeutic properties against various diseases. Among these is leishmaniasis, a parasitic infection that remains a global health challenge. Targeting Leishmania N-myristoyltransferase (NMT), a crucial enzyme for parasite survival, represents a promising therapeutic approach.

Investigation of structural, elastic, electronic, and optical properties of lead-free double perovskites CsXBeBr (X = Ge, Sn): a first-principles DFT study.

Context: In this study, the structural, elastic, electronic, and optical properties of CsGeBeBr and CsSnBeBr halide double perovskites (HDPs) were investigated using density functional theory (DFT) calculations. Notably, the Tran-Blaha modified Becke-Johnson (TB-mBJ) method was employed to predict indirect band gaps of 2.434 eV for CsGeBeBr and 2.

Impact of samarium on magnetic and optoelectronic properties of magnesium-based MgSm2X4 (X = S and Se) spinels for spintronics.

Investigating novel compounds has become necessary due to the need for sophisticated materials in optoelectronic devices and spintronics. Because of their unique properties, magnesium-based spinels MgSm2X4 (X = S and Se) are very promising for these applications. We used the spin-polarized PBEsol for structural properties and the PBEsol functional for mechanical behavior, both using the WIEN2k code.

Investigating the multifaceted characteristics of BaFeWO double perovskite: Insights from density functional theory.

This study undertook a comprehensive examination of the double perovskite complex BaFeWO, investigating its structural, electrical, magnetic, thermal and elastic characteristics. The study used density functional theory (DFT), specifically the full potential linearized augmented plane wave (FP-LAPW) method. It also used different approximations, including the generalized gradient approximation (GGA) and the modified Trans-Blaha (TB-mBJ) approach, to improve the accuracy of the band gap estimation more accurate.

Assessing the viability of hydrogen-based perovskites for optoelectronic and thermoelectric applications via first principle modeling.

Context: In this study, we delve into the physical characteristics of six hydride perovskites of ABH-type materials (CsCaH, CsSrH, KMgH, LiBaH, NaBeH, and RbCaH). Our investigation primarily focuses on assessing their structural stability by determining the enthalpy of formation and examining the dispersion of phonons. Using band structure calculations, we discern the characteristics of semiconductors, observing a direct bandgap in all four perovskites except NaBeH and KMgH, which exhibit indirect gaps.

Structural, elastic, electronic, and optical properties of lead-free halide double perovskites CsBꞌBꞌꞌBr (BꞌBꞌꞌ: BeMg, CdBe, CdGe, GeMg, GeZn, MgZn): Ab initio calculations.

Context: In our study, we theoretically investigated the structural, elastic, electronic, and optical characteristics of halide double perovskites (DPs) CsB'B''Br (B'B'': BeMg, CdBe, CdGe, GeMg, GeZn, MgZn). Structural stabilities were assessed based on the enthalpy of formation, tolerance factor, and elastic constants. Ductile and brittle behavior was examined using Poisson and Pugh's ratios.

Numerical simulation studies of the new quaternary MAX phase as future engineering applications: The case study of the NbScAC (A = Al, Si) compounds.

Recently, MAX phases have attained considerable technological interest owing to their two inherent properties metallic and ceramic properties. This study extensively examined NbScAC MAX phases using DFT, to assess the structural, mechanical, electronic, and Thermal characteristics. Firstly, the stability of these two compounds was confirmed through the formation energy, elastic constants (C), and phonon band structure, which confirmed their thermodynamic, mechanical, and dynamical stability.

Changes in energy and macronutrient intakes during Ramadan fasting: a systematic review, meta-analysis, and meta-regression.

Context: Ramadan fasting (RF) is associated with various physiological and metabolic changes among fasting Muslims. However, it remains unclear whether these effects are attributable to changes in meal timing or changes in dietary energy and macronutrient intakes. Furthermore, the literature on the associations between RF, meal timing, and energy and macronutrient intakes is inconclusive.

Correction: Appealing perspectives of the structural, electronic, elastic and optical properties of LiRCl (R = Be and Mg) halide perovskites: a DFT study.

[This corrects the article DOI: 10.1039/D3RA02640J.].

Study of mechanical, optical, and thermoelectric characteristics of Ba XMoO (X = Zn, Cd) double perovskite for energy harvesting.

The double perovskites are become the emerging aspirant to fulfill the demand of energy. Therefore, the optoelectronic, elastic and transport characteristics of Ba XMoO (X = Zn, Cd) are addressed systemically. The elastic constants show the mechanical stability.

Appealing perspectives of the structural, electronic, elastic and optical properties of LiRCl (R = Be and Mg) halide perovskites: a DFT study.

To enhance the effectiveness of materials, we are motivated to investigate lithium-based halide perovskites LiRCl (where R = Be and Mg) using first-principles techniques based on density functional theory (DFT), implemented in the WIEN2K code. In this study, the research makes use of the WIEN2K simulation code, employing the plane-wave and self-consistent (PWSCF) approach. The cut-off energy, responsible for distinguishing core and valence states, is established at -6.

Probing the physical properties for prospective high energy applications of QMnF (Q = Ga, In) halide perovskites compounds employing the framework of density functional theory.

We use WIEN2K to conduct density functional theory computations to explore the structural, thermodynamic, optoelectronic, and mechanical properties of fluoroperovskites QMnF (Q = Ga, In). The application of the Birch-Murnaghan equation to the energy volume, formation energy, and tolerance factor confirms the structural stability of these two QMnF (Q = Ga, In) materials. The thermodynamic stability of the compounds is confirmed by the results of the phonon calculation, while the mechanical stability is confirmed from the values of the elastic constants.

Probing the physical properties of MLiCeF (M = Rb and Cs) double perovskite compounds for prospective high-energy applications employing the DFT framework.

Herein, the optoelectronic, structural, thermoelectric, and elastic characteristics of MLiCeF (M = Rb and Cs) double perovskite compounds were investigated using modeling in the DFT framework. The Birch-Murnaghan fitting curve used for the optimization showed that these two compounds are structurally stable. The elastic properties of the MLiCeF (M = Rb and Cs) double perovskite compounds were examined using the IRelast code.

Investigating the Physical Properties of Thallium-Based Ternary TlXF (X = Be, Sr) Fluoroperovskite Compounds for Prospective Applications.

In the present work, several properties of fluoroperovskites are computed and examined through the approximations of trans- and blaha-modified Becke-Johnson (TB-mBJ) and generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE) integrated within density functional theory (DFT). The lattice parameters for cubic TlXF (X = Be, Sr) ternary fluoroperovskite compounds at an optimized state are examined and their values are used to calculate the fundamental physical properties. TlXF (X = Be and Sr) cubic fluoroperovskite compounds contain no inversion symmetry and are thus a non-centrosymmetric system.

Theoretical insight of stabilities and optoelectronic properties of double perovskite CsCuIrF: Ab-initio calculations.

Context: In this study, we predict the stability, elastic, electronic and optical properties of double perovskite (DP) CsCuIrF. The detailed investigation of electronic structure and optical properties to find the suitability of DP CsCuIrF for device applications. From the structural optimization results, the stability of DP (CsCuIrF) is in cubic order and belongs to the Fm-3 m space group (#225) with a nonmagnetic (NM) state.

First-principles calculations to investigate physical properties of orthorhombic perovskite YBO (B = Ti & Fe) for high energy applications.

Orthorhombic oxide perovskite compounds are very promising materials for the applications of optoelectronics and thermal barrier coating. This work represents a numerical simulation of YBO compounds through the first-principles approach. The electronic and magnetic properties are investigated employing the general gradient approximation (GGA) coupled to the integration of the Hubbard U-term which is the GGA + U.

The relationship between body mass index, blood pressure, and atherosclerosis risk factors in type 1 and 2 diabetic patients from northwestern Algeria.

The present work was framed to study the relationship between body mass index (BMI), blood pressure, and atherosclerosis risk factors on the basis of three lipid ratios in type 1 (T1D) and type 2 diabetic (T2D) patients. A prospective, comparative, and cross-sectional study was performed at the level of three health facilities in Sidi-Bel-Abbes city (north-western Algeria). Anthropometric parameters, systolic and diastolic blood pressures, and lipid profiles were assessed in adults T1D and T2D patients over a period of eleven months.

Technology-based nutrition interventions using the Mediterranean diet: a systematic review.

Context: Over the past 2 decades, overweight and obesity rates have increased exponentially, along with related comorbidities including type 2 diabetes, hypertension, cardiovascular disease, and some cancers. The Mediterranean Diet (MDiet) has been suggested as a potential way to mitigate the health burdens related to overweight and obesity.

Objective: For this review, the literature on MDiet-focused digital interventions was examined to determine efficacy, best practices, and potential limitations.

Chemical composition, antioxidant and antibacterial activity of leaves' extracts.

is an important plant of the Rosaceae family, widely used in traditional medicine to treat various conditions such as cardiovascular diseases, cancer, diabetes, asthma, and nephritis. The aim of the current study was to assess the chemical composition, antioxidant, and antibacterial activity of leaves' extracts against The total amounts of polyphenols and flavonoids contained in the dry extracts of plants were estimated by colorimetric methods. DPPH assay was utilized to measure the antioxidant activity of .

Solubility enhancement of mefenamic acid by inclusion complex with β-cyclodextrin: modelling, formulation, characterisation, and studies.

The aim of this study was to prepare and characterise inclusion complexes of a low water-soluble drug, mefenamic acid (MA), with β-cyclodextrin (β-CD). First, the phase solubility diagram of MA in β-CD was drawn from 0 to 21 × 10 M of β-CD concentration. A job's plot experiment was used to determine the stoichiometry of the MA:β-CD complex (2:1).

Computational Insights Into the Electronic Structure and Magnetic Properties of Rhombohedral Type Half-Metal GdMnO With Multiple Dirac-Like Band Crossings.

In spintronics, half-metallic materials (HMMs) with Dirac-like cones exhibit interesting physical properties such as massless Dirac fermions and full spin polarization. We combined first-principles calculations with the quasi-harmonic Debye model, and we proposed that the rhombohedral GdMnO is an HMM with multiple linear band crossings. The physical properties of GdMnO were studied thoroughly.

Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO.

The first-principles computations of density functional theory are employed to characterize the structural properties, electronic structures, and ferromagnetism induced by Cr impurities in CaCrO compounds at concentrations = 0. 25, 0.5, and 0.

Perovskite R{\bar 3}c phase AgCuF: multiple Dirac cones, 100% spin polarization and its thermodynamic properties.

Very recently, experimentally synthesized R{\bar 3}c phase LaCuO was studied by Zhang, Jiao, Kou, Liao & Du [J. Mater. Chem.

Associations Between Dietary Antioxidant Intake and Markers of Atherosclerosis in Middle-Aged Women From North-Western Algeria.

The role of several dietary antioxidants in preventing the development and the progression of atherosclerosis has recently aroused considerable interest. Although they are not yet conclusive, most of the existing suggestions support this hypothesis. The aim of the present work was to investigate the intake of dietary antioxidant nutrients in relation to atherogenic indices in a group of Algerian middle aged women with and without type 2 diabetes.

Performance of Hybrid DFT Compared to MP2 Methods in Calculating Nonlinear Optical Properties of Divinylpyrene Derivative Molecules.

A series of divinyl-pyrene derivatives of the form D-vinyl-pyrene-vinyl-A, in which D corresponds to an electron donor group and A to an electron acceptor group, were studied in this work. The first purpose was to determine the optimal HF % exchange as incorporated in a range of hybrid functionals (M06HF, M062X, M06L, CAM-B3LYP, PBE0, BMK, and B3LYP) capable to produce, reliably and as close as possible to those obtained from MP2 calculations, NLO parameters and, in particular, first-order static hyperpolarizabilities. The CAM-B3LYP functional was revealed to be the most suitable one.