Identification of acetylcholinesterase inhibitors and stability analysis of THC@HP-β-CD inclusion complex: A comprehensive computational study.

Complexing medications with cyclodextrins can enhance their solubility and stability. In this study, we investigated the host-guest complexation between Tetrahydrocurcumin (THC) and Hydroxypropyl-β-Cyclodextrin (HP-β-CD) using density functional theory (DFT) at the B3LYP-D3/TPZ level of theory in two possible orientations. To determine the reactive sites in both complexes for electrophilic and nucleophilic attacks, we calculated and interpreted the binding energy, HOMO and LUMO orbitals, global chemical reactivity descriptors, natural bond orbital (NBO) analysis, and Fukui indices.

Crystal structure and Hirshfeld surface analysis of tri-chlorido-(1,10-phenanthroline-κ ,')phenyltin(IV).

The title compound, [Sn(CH)Cl(CHN)], which was obtained by the reaction between 1,10-phenanthroline and phenyl-tin trichloride in methanol, exhibits intra-molecular hydrogen-bonding inter-actions involving the chlorine and hydrogen atoms. Crystal cohesion is ensured by inter-molecular C-H⋯Cl hydrogen bonds, as well as -⋯π and π-stacking inter-actions involving three different aromatic rings with centroid-centroid distances of 3.6605 (13), 3.

Bis(2-carb-oxy-quinolinium) hexa-chlorido-stan-nate(IV) dihydrate.

In the hydrated title salt, (CHNO)[SnCl]·2HO, the tin(IV) atom is located about a center of inversion. In the crystal structure, the organic cation, the octa-hedral inorganic anion and the water mol-ecule of crystallization inter-act through O-H⋯O, N-H⋯O and O-H⋯Cl hydrogen bonds, supplemented by weak π-π stacking between neighboring cations, and C-Cl⋯π inter-actions.

Actinobacteria Isolated from Soils of Arid Saharan Regions Display Simultaneous Antifungal and Plant Growth Promoting Activities.

Application of actinobacteria has grown exponentially in recent years in sustainable agricultural. Most actinobacterial inoculants are tailored to function as either biocontrol agents or biofertilizers. Hence, there is the need to obtain and include multifunctional actinobacterial strains in inocula formulations.

Exploring the anticancer potential of new 3-cyanopyridine derivatives bearing N-acylhydrazone motif: Synthesis, DFT calculations, cytotoxic evaluation, molecular modeling, and antioxidant properties.

3-Cyanopyridine derivatives are known for exhibiting excellent anticancer activity due to their strong capability to inhibit various biological targets, including Pim-1 kinase, survivin, and tubulin polymerization. On the other hand, N-acylhydrazones (NAH) are known to be a very versatile motif in medicinal chemistry and drug design. Based on these data, we report in this paper, the synthesis of novel 3-cyanopyridines incorporating N-acyl hydrazine scaffold, the evaluation of their cytotoxicity on the breast (MCF-7) and ovarian (A-2780) cancer cell lines and their antioxidant properties.

MPPT algorithm based on metaheuristic techniques (PSO & GA) dedicated to improve wind energy water pumping system performance.

This paper presents a comparative study between four techniques recently used to improve the wind energy conversion system (WECS) to water pumping systems. The WECS is a renewable energy source which has developed rapidly in recent years. The use of the WECS in the water pumping field is a free solution (economically) compared to the use of the electricity grid supply.

Seroprevalence and risk factors of Toxoplasma gondii infection among goats in Algeria.

Toxoplasmosis is one of the most common zoonotic parasitic diseases worldwide and is caused by Toxoplasma gondii. It is implicated in reproductive disorders in small ruminants. This study aims to determine, for the first time in Algeria, the seroprevalence and associated factors of T.

Mechanistic Insights into the Antioxidant and Pro-oxidant Activities of Bromophenols from Marine Algae: A DFT Investigation.

Marine algae are a rich source of aromatic secondary metabolites, with bromophenols (BPs) receiving particular attention due to their health benefits. Despite extensive research on BPs, the understanding of their antioxidant potential, as well as their mechanisms of action at the molecular level, remains incomplete. This study utilized density functional theory (DFT) to systematically elucidate the antioxidant and pro-oxidant mechanisms of the main BP scaffolds under physiological conditions.

Enhancement of yogurt functionality by adding phenolic extract and evaluation of its quality during cold storage.

New functional food products with health benefits are currently in high demand among health-conscious consumers. The present research aims to improve the functional properties of yogurt by adding peppermint hydroethanolic extract (PHE) at different doses. The impact of PHE (0%, 2%, 4%, and 6%) on yogurt was studied for acidity, pH, organoleptic quality, antioxidant activity, lipid peroxidation, and fatty acid profile.

Unveiling potent Schiff base derivatives with selective xanthine oxidase inhibition: and approach.

This research describes the synthesis by an environmentally-friendly method, microwave irradiation, development and analysis of three novel and one previously identified Schiff base derivative as a potential inhibitor of bovine xanthine oxidase (BXO), a key enzyme implicated in the progression of gout. Meticulous experimentation revealed that these compounds (, , , and ) have noteworthy inhibitory effects on BXO, with IC50 values ranging from 149.56 µM to 263.

Exploring the Anti-Cancer Potential of Hispidin: A Comprehensive in Silico and in Vitro Study on Human Osteosarcoma Saos2 Cells.

Hispidin was initially discovered in basidiomycete Inonotus hispidus (Bull.) P. Karst and this extraordinary compound possesses immense potency and can be extracted from the wild mushroom through specialized bioreactor cultivation techniques.

Whey proteins as multifunctional food materials: Recent advancements in hydrolysis, separation, and peptidomimetic approaches.

Whey protein derived bioactives, including α-lactalbumin, ß-lactoglobulin, bovine serum albumin, lactoferrin, transferrin, and proteose-peptones, have exhibited wide ranges of functional, biological and therapeutic properties varying from anticancer, antihypertensive, and antimicrobial effects. In addition, their functional properties involve gelling, emulsifying, and foaming abilities. For these reasons, this review article is framed to understand the relationship existed in between those compound levels and structures with their main functional, biological, and therapeutic properties exhibited either in vitro or in vivo.

Microbial screening of animal skin bags used in traditional cheesemaking.

Bouhezza is a traditional Algerian cheese produced and ripened in goatskin bags called Djeld. The aim of this study was to characterize the microbial ecosystem from Djeld (fresh and dried Djeld for making Bouhezza cheese) and the changes introduced by Lben microflora during its preparation and to identify its role in cheesemaking and its safety. Two replicates of fresh and dried skin bags (FS and DS) were sampled and analyzed before and after contact with Lben.

Physical and Mechanical Effects of Silica Sand in Cement Mortars: Experimental and Statistical Modeling.

The environmental impacts of cement manufacturing are becoming a real-time issue that requires attention. This paper investigates the mechanical and physical properties of mortars with finely ground sand as a substitute for cement. The experimental program consisted of three silica sands with a Blaine Specific Surface (BSS) area of 459 m/kg, 497 m/kg, and 543 m/kg and four substitution ratios of 10%, 20%, 30%, and 40%.

Computational assessment of the primary and secondary antioxidant potential of alkylresorcinols in physiological media.

Alkylresorcinols are a group of natural phenolic compounds found in various foods such as whole grain cereals, bread, and certain fruits. They are known for their beneficial health effects, such as anti-inflammatory and anti-cancer properties. This study aimed to evaluate the antioxidant activity of two typical alkylresorcinols namely olivetol and olivetolic acid (Oli and OliA) under physiological conditions.

Exploring the Antioxidant Properties of Caffeoylquinic and Feruloylquinic Acids: A Computational Study on Hydroperoxyl Radical Scavenging and Xanthine Oxidase Inhibition.

Caffeoylquinic (5-CQA) and feruloylquinic (5-FQA) acids, found in coffee and other plant sources, are known to exhibit diverse biological activities, including potential antioxidant effects. However, the underlying mechanisms of these phenolic compounds remain elusive. This paper investigates the capacity and mode of action of 5-CQA and 5-FQA as natural antioxidants acting as hydroperoxyl radical scavengers and xanthine oxidase (XO) inhibitors.

The synthesis and crystal structure of (E)-2-{[(4-methoxynaphthalen-1-yl)methylidene]amino}-4-methylphenol: Hirshfeld surface analysis, DFT calculations and anticorrosion studies.

The title Schiff base compound, (E)-2-{[(4-methoxynaphthalen-1-yl)methylidene]amino}-4-methylphenol, CHNO (I), was synthesized via the reaction of 2-amino-4-methylphenol with 4-methoxynaphthalene-1-carbaldehyde. The structure of I was characterized by NMR, IR and UV-Vis spectroscopies in different solvents. The interatomic contacts in the crystal structure were explored using Hirshfeld surface analysis, which, together with the two-dimensional fingerprint plots, confirm the predominance of dispersion forces in the crystal structure.

Synthesis and crystal structures of two 1H-benzo[d]imidazole derivatives: DFT and anticorrosion studies, and Hirshfeld surface analysis.

The title benzimidazole compounds, namely, 2-(4-methoxynaphthalen-1-yl)-1H-benzo[d]imidazole, CHNO (I) and 2-(4-methoxynaphthalen-1-yl)-1-[(4-methoxynaphthalen-1-yl)methyl]-1H-benzo[d]imidazole ethanol monosolvate, CHNO·CHO (II), were synthesized by the condensation reaction of benzene-1,2-diamine with 4-methoxynaphthalene-1-carbaldehyde in the ratios 1:1 and 1:2, respectively. In I, the mean plane of the naphthalene ring system is inclined to that of the benzimidazole ring by 39.22 (8)°, while in II, the corresponding dihedral angle is 64.

Examination of the Antioxidant Activity of Psoralidin: Computational Mechanistic Study and Impact on the ROS Level in Human Keratinocytes.

Psoralidin () is a coumestan-type compound found in L. that exhibits a broad spectrum of pharmacological properties. The current work aimed to study, for the first time, the antioxidant capacities of under physiological circumstances.

Synthesis and evaluation of the antioxidant and anti-tyrosinase activities of thiazolyl hydrazone derivatives and their application in the anti-browning of fresh-cut potato.

Tyrosinase is a key enzyme in the biosynthesis of melanin, which is responsible for the browning of foods as well as many skin disorders. In order to develop new anti-browning agents with dual antioxidant and anti-tyrosinase capacities, a series of 30 thiazolyl hydrazone derivatives were synthesized. Among the molecules prepared, 6 and 30 were found to be the most potent tyrosinase inhibitors with IC values ​​comparable to that of kojic acid.

Insights on the antiradical capacity and mechanism of phytocannabinoids: H-abstraction and electron transfer processes in physiological media and the influence of the acid-base equilibrium.

Phytocannabinoids are natural products primarily isolated from Cannabis sativa that exhibit the typical C21 terpenophenolic skeleton. This class of compounds has been shown to be effective in the treatment of various oxidation-related diseases, which has made their antioxidant properties the focus of increasing interest. In the present contribution, the primary antioxidant properties of eight representative phytocannabinoids have been systematically studied against a variety of biologically significant radical species using the density functional theory (DFT) method.

Perigestational exposure of a combination of a high-fat diet and pesticide impacts the metabolic and microbiotic status of dams and pups; a preventive strategy based on prebiotics.

Purpose: Metabolic changes during the perinatal period are known to promote obesity and type-2 diabetes in adulthood via perturbation of the microbiota. The risk factors for metabolic disorders include a high-fat diet (HFD) and exposure to pesticide residues. The objective of the present study was to evaluate the effects of perigestational exposure to a HFD and chlorpyrifos (CPF) on glycemia, lipid profiles, and microbial populations in Wistar dams and their female offspring.

External Confined Concrete Cylinders Behavior under Axial Compression Using CFRP Wrapping.

Carbon-fiber-reinforced polymer (CFRP) is a composite material used to mend and strengthen concrete structural elements in civil engineering. The prime aim of this experimental study is to investigate the comportment of confined concrete cylinders (CCC) under uniaxial loads by altering the concrete strength, the CFRP angle orientation, and the volumetric ratio, following the externally bonded reinforcement technique (EBR). We present the results of the confinement effect and failure mechanisms issue of more than 150 specimens of CFRP confined concrete cylinders that have been undertaken and in which several parameters were altered.

4-Amidino-pyridinium hexa-chlorido-stannate(IV) dihydrate.

In the title hydrated mol-ecular salt {systematic name: 4-[amino-(iminium-yl)meth-yl]pyridin-1-ium hexa-chlorido-stannate(IV) dihydrate}, (CHN)[SnCl]·2HO, the tin atom lies on a crystallographic inversion centre and the organic cation shows whole-mol-ecule disorder. Numerous N-H⋯O, N-H⋯Cl and O-H⋯Cl hydrogen bonds link the components in the crystal.

Bis(2-amino-3,5-di-chloro-pyridinium) hexa-chlorido-stannate(IV) dihydrate.

The title hybrid compound, (CHNCl)[SnCl]·2HO, was synthesized and its structure was identified by single-crystal X-ray diffraction. The structure is non-polymeric (0D) in terms of containing isolated [SnCl] polyhedra. The special position (0,0,0) of the Sn atom in the crystal structure gives rise to a stacking structure with alternating cationic and anionic layers parallel to (001).