Multiscale derivation of deterministic and stochastic cross-diffusion models in a fluid: A review.

This paper presents a survey and critical analysis of the mathematical literature on modeling of dynamic populations living in a fluid medium. The present review paper is divided into two main parts: The first part deals with the multiscale derivation of deterministic and stochastic cross-diffusion systems governed by the incompressible Navier-Stokes equations. The derivation is obtained from the underlying description at the microscopic scale in kinetic theory models according to the micro-macro decomposition method.

Regioselective Copper(I)-Catalyzed Direct C(3)-H (Hetero)arylation of 6-(Hetero)arylated 1,2,4-Triazolo[4,3-]pyridazines: Ligand-Free Approach.

The first efficient Cu(I) catalyzed regioselective C3-(hetero)arylation of 6-(hetero)arylated 1,2,4-triazolo[4,3-]pyridazines has been developed to streamline the synthesis of pharmaceutically important 3,6-diarylated 1,2,4-triazolo[4,3-]pyridazines. This direct (hetero)arylation is compatible with a range of aryl iodides and tolerates a variety of functional groups (23 examples). A series of new 3,6-diarylated 1,2,4-triazolo[4,3-]pyridazines were synthesized with good to excellent yields (up to 98%).

Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation Revealed the Molecular Targets and Potential Mechanism of Nauclea Latifolia in the Treatment of Breast Cancer.

Breast cancer (BRCA) incidence is increasing, posing a significant public health challenge and necessitating effective treatment solutions. Nauclea latifolia (N. latifolia) has shown anticancer activity against multidrug-resistant BRCA cells, though its mechanism of action remains unclear.

Discovery of new molecular hybrid derivatives with coumarin scaffold bearing pyrazole/oxadiazole moieties: Molecular docking, POM analyses, in silico pharmacokinetics and in vitro antimicrobial evaluation with identification of potent antitumor pharmacophore sites.

This synthetic organic methodology involves the creation of novel coumarin-based hybrids of series (1-4) with pyrazole ring and (5-8) with oxadiazole moiety. The targeted compounds were tested for In vitro Antimicrobial efficacy against Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa, and Candida albicans pathogenic microbes using disc diffusion and broth microdilution with ciprofloxacin and fluconazole as reference standards. Density functional theory (DFT) studies were used to study atomic structure and reactivity, including absolute electronegativity (χ), electrophilicity (ω), electron acceptor (ω+), donor capabilities (ω-), electron affinity (EA), energy gap (ΔE), global hardness (η), global softness (S), and ionisation potential (IP) and FMOs, NBOs, MEP, and Mulliken Charge analysis.

Exploring the antidiabetic and anti-inflammatory potential of essential oil: and insights.

Medicinal plants have been utilized for centuries in traditional medicine systems worldwide, providing a rich source of bioactive compounds with diverse biological activities. , a member of the Lamiaceae family, has been recognized for its multifaceted pharmacological activities. In this current investigation, our primary objective was to scrutinize the inhibitory potential of essential oil (LOEO) against alpha-amylase and alpha-glucosidase, with the aim of understanding its antidiabetic effects.

In Silico Approach for Assessment of the Anti-Tumor Potential of Cannabinoid Compounds by Targeting Glucose-6-Phosphate Dehydrogenase Enzyme.

Glucose-6-phosphate dehydrogenase (G6PD) is a pentose phosphate pathway (PPP) enzyme that generates NADPH, which is required for cellular redox equilibrium and reductive biosynthesis. It has been demonstrated that abnormal G6PD activation promotes cancer cell proliferation and metastasis. To date, no G6PD inhibitor has passed clinical testing successfully enough to be launched as a medicine.

Unlocking the combined action of L. essential oil and Thym honey: pharmacological activities, molecular docking, and anti-inflammatory effect.

L., a plant widely embraced for its therapeutic properties by populations worldwide, including Morocco, has long been recognized for its potential in treating various ailments. This study aims to comprehensively evaluate the antioxidant, anti-inflammatory, and dermatoprotective properties of essential oil derived from , and thyme honey as well as their combined effects.

Design of three-component essential oil extract mixture from Cymbopogon flexuosus, Carum carvi, and Acorus calamus with enhanced antioxidant activity.

The development of novel antioxidant compounds with high efficacy and low toxicity is of utmost importance in the medicine and food industries. Moreover, with increasing concerns about the safety of synthetic components, scientists are beginning to search for natural sources of antioxidants, especially essential oils (EOs). The combination of EOs may produce a higher scavenging profile than a single oil due to better chemical diversity in the mixture.

Design, Synthesis, Computational Studies, and Anti-Proliferative Evaluation of Novel Ethacrynic Acid Derivatives Containing Nitrogen Heterocycle, Urea, and Thiourea Moieties as Anticancer Agents.

In the present work, the synthesis of new ethacrynic acid () derivatives containing nitrogen heterocyclic, urea, or thiourea moieties via efficient and practical synthetic procedures was reported. The synthesised compounds were screened for their anti-proliferative activity against two different cancer cell lines, namely, HL60 (promyelocytic leukaemia) and HCT116 (human colon carcinoma). The results of the in vitro tests reveal that compounds -, , (-), and exhibit potent anti-proliferative activity against the HL60 cell line, with values of the percentage of cell viability ranging from 20 to 35% at 1 μM of the drug and IC values between 2.

Ligand-Based Design of Novel Quinoline Derivatives as Potential Anticancer Agents: An In-Silico Virtual Screening Approach.

In this study, using the Comparative Molecular Field Analysis (CoMFA) approach, the structure-activity relationship of 33 small quinoline-based compounds with biological anti-gastric cancer activity in vitro was analyzed in 3D space. Once the 3D geometric and energy structure of the target chemical library has been optimized and their steric and electrostatic molecular field descriptions computed, the ideal 3D-QSAR model is generated and matched using the Partial Least Squares regression (PLS) algorithm. The accuracy, statistical precision, and predictive power of the developed 3D-QSAR model were confirmed by a range of internal and external validations, which were interpreted by robust correlation coefficients (RTrain2=0.

Design of new small molecules derived from indolin-2-one as potent TRKs inhibitors using a computer-aided drug design approach.

Tropomyosin receptor kinase (TRKs) enzymes are responsible for cancers associated with the neurotrophic tyrosine kinase receptor gene fusion and are identified as effective targets for anticancer drug discovery. A series of small-molecule indolin-2-one derivatives showed remarkable biological activity against TRKs enzymatic activity. These small molecules could have an excellent profile for pharmaceutical application in the treatment of cancers caused by TRKs activity.

Urolithiasis: History, epidemiology, aetiologic factors and management.

Urolithiasis is defined as a disease diagnosed by the presence of one or more stones in the urinary tract. It is one of the oldest and most widespread diseases known to man, their discovery and characterisation chronology began with the civilisation's history. This pathology has a multifactorial aetiology, very frequent worldwide with geographic and racial variation, their prevalence is increasing in lockstep with socioeconomic development.

Physicochemical, structural, and functional characterization of pectin extracted from quince and pomegranate peel: A comparative study.

Pectin's physicochemical, structural, and functional characteristics vary widely depending on the source of extraction. In this study, pectins were extracted from seedless quince and pomegranate peel, and their physicochemical, structural, and functional properties were investigated. A Box-Behnken Design with three factors and three levels was applied to optimize the pectin extraction yield from each matrix.

Efficacy of various extracting solvents on phytochemical composition, and biological properties of Mentha longifolia L. leaf extracts.

The current work attempts to explore the influence of three extraction solvents on phytochemical composition, content of polyphenols, antioxidant potential, and antibacterial capacity of hydroethanolic, acetonic, and aqueous extracts from Moroccan Mentha longifolia leaves. To achieve this goal, the chemical composition was identified using an HPLC-DAD examination. The contents of polyphenols were assessed, while the total antioxidant capacity (TAC), the DPPH test, and the reducing power test (RP) were utilized to determine antioxidant capacity.

Optimisation of Three Essential Oils against Salmonella spp. and Escherichia coli by Mixture Designa.

The aim of this work is to optimise the antibacterial activity of essential oils (EOs) from Eucalyptus camaldulensis (ECEO), Mentha pulegium (MPEO) and Rosmarinus officinalis (ROEO) plants against Salmonella spp. and Escherichia coli. The qualitative antimicrobial effect was assessed using the disc diffusion method, the broth microdilution method was used to determine the minimum inhibitory concentrations (MIC).

"Click" Chemistry for the Functionalization of Graphene Oxide with Phosphorus Dendrons: Synthesis, Characterization and Preliminary Biological Properties.

Two families of phosphorhydrazone dendrons having either an azide or an alkyne linked to the core and diverse types of pyridine derivatives as terminal functions have been synthesized and characterized. These dendrons were grafted via click reaction to graphene oxide (GO) functionalized with either alkyne or azide functions, respectively. The resulting modified-GO and GO-dendrons materials have been characterized by Fourier Transform Infrared (FTIR), Raman spectroscopy (RS), and Magic Angle Spinning Nuclear Magnetic Resonance (MAS NMR) analyses.

Unlocking the Potential of Deep Eutectic Solvents for C-H Activation and Cross-Coupling Reactions: A Review.

Green chemistry principles have underpinned the development of deep eutectic solvents (DESs). In this brief overview, we discuss the potential of DESs as a greener alternative to volatile organic solvents for cross-coupling and C-H activation reactions in organic chemistry. DESs offer numerous benefits, such as easy preparation, low toxicity, high biodegradability, and the potential to replace volatile organic compounds.

Improvement of the Chemical Reactivity of Michael Acceptor of Ethacrynic Acid Correlates with Antiproliferative Activities.

The present study aims to report the design, synthesis, and biological activity of new ethacrynic acid () analogs () obtained by the double modulation of the carboxylic acid moiety and the aromatic ring with the aim to increase the chemical reactivity of Michael acceptor of . All obtained compounds were characterized by H and C NMR, IR, and high-resolution mass spectrometry. The antiproliferative activity was evaluated in vitro using MMT test, in a first step, against HL60 cell line and in a second step, on a panel of human cancer cell lines such as HCT116, A549, MCF7, PC3, U87-MG, and SKOV3, and normal cell line MRC5 in comparison with positive control doxorubicin.

Phosphorus-Rich Ruthenium Phosphide Embedded on a 3D Porous Dual-Doped Graphitic Carbon for Hydrogen Evolution Reaction.

Metal phosphides have recently emerged as promising electrocatalysts for hydrogen evolution reaction (HER). Herein, we report the synthesis of ruthenium diphosphide embedded on a dual-doped graphitic carbon by pyrolyzing chitosan beads impregnated with ruthenium chloride and phosphorus pentoxide. The as-synthesized RuP@N-P-C displays a good electrocatalytic activity in acidic, neutral and alkaline media.