This research focuses on synthesizing novel tetrahydroquinoline–1,2,3-triazole hybrids as potential agents for neurodegenerative diseases, particularly Alzheimer’s disease (AD). The series of structurally distinct hybrid compounds synthes...
This study explores the design, synthesis and preliminary in silico screening of novel thiadiazole-isatin hybrid derivatives targeting diabetes mellitus. Building on thiadiazole and isatin compounds’ demonstrated antidiabetic potential, the res...
Background: Prostate cancer is one of the most prevalent malignancies worldwide, with the androgen receptor (1E3G) playing a central role in disease progression. Methodology: This study applied computational approaches to identify natural 1E3G inhibi...
This study focuses on the determination of pesticide residues in drinking water in Slovakia using the LC-MS/MS method, covering a target list of approximately 90 pesticides selected according to the national drinking water risk assessment. The aim of...
Depression is a debilitating neuropsychiatric disorder and a leading cause of disability worldwide, with current therapeutic options often limited by delayed onset of action, inadequate efficacy, and undesirable side effects. The quinoline scaffold,...
Diabetic retinopathy (DR), an eye disease that is a threatening cause of irreversible blindness, always challenging to detect and diagnose on time. There are many ophthalmic invasive procedures which exist in medical science for the diagnosis of ocul...
Recently, interest in multifunctional materials has increased; therefore, we developed a system that combines biocompatibility, gradient changing, and antibacterial properties. We aim to combine these properties in the development of a biomimetic sys...
Organocatalysts synthesized from L-proline have demonstrated effectiveness in catalyzing various asymmetric reactions. Additionally, the choice of reaction medium plays a crucial role; using environmentally friendly solvents, such as water or brine s...
Nuclear receptors are ligand-activated transcription factors that, in response to lipophilic hormones, vitamins, and dietary lipids, regulate numerous aspects of mammalian physiology. Bile acid receptors represent well-defined targets for the develop...
The increasing demand for natural compounds with functional properties in the food, pharmaceutical, and cosmetic industries highlights the importance of sustainable sourcing. Beetroot, rich in betalains, with significant antioxidant potential, is a p...
The growing demand for sustainable and cost-effective alternatives to synthetic nematicides has driven interest in naturally derived compounds with selective activity against plant-parasitic nematodes. In this study, we evaluated the bionematicidal p...
Benzimidazole derivatives have a wide range of biological activity, including growth-regulating activity in relation to plants. The study of the structure-activity relationship (SAR) in a number of benzimidazole derivatives is important for the devel...
Quinoline derivatives are recognized for their strong antimicrobial activity, particularly as lipase and reductase inhibitors, with drugs like Bosutinib and Lenvatinib based on this scaffold. This study aimed to design and synthesize novel quinoline-...
New β-amino ketone Mannich derivatives were synthesized in good yields. Molecular docking studies were conducted to evaluate their potential as inhibitors of acetylcholinesterase and tubulin, while their antioxidant activity was assessed using t...
Alzheimer’s disease (AD) is a neurodegenerative disease that accounts for more than 80% of dementia cases worldwide. This a neurological disorder that encompasses various stages of development (mild, moderate, or severe cognitive impairment), i...
Algae are sustainable sources of bioactive compounds widely used in health and wellness applications, though supporting evidence is limited. This study characterized and compared aqueous extracts and purified fractions from Fucus vesiculosus, Gracila...
Reverse micelles (RMs) are versatile nanostructures traditionally formed in low-polarity organic solvents, but the need for greener alternatives has limited their broader applicability. Here, we demonstrate for the first time that a hydrophobic Natur...
Introduction. The synthesis of new symmetrical bridged bis(6-hydroxypyrimidin-4(3H)-ones) is of significant interest in modern chemistry and pharmaceuticals. Due to their unique structure, such systems have the potential to create new drugs with impr...
Phosphoinositide 3-kinase (PI3K) represents a pivotal therapeutic target implicated in cellular proliferation, metabolic processes, and oncogenic mechanisms. This research delineates a comprehensive in silico methodology for identifying effective, ph...
Developing natural lipid-based conjugates/prodrugs has emerged as a promising topic in pharmaceutical chemistry and biomedicine. In this work, a natural antioxidant lipid, α-tocopherol (vitamin E), was covalently connected with doxorubicin (Dox...
7-hydroxycoumarin-4-acetic acid has been synthesized via Pechman condensation. In silico evaluation 7-hydroxycoumarin-4-acetic acid as a ligand of different structures of CYPs from PDB database was completed. The results of docking reveal possibiliti...
The Gould–Jacobs reaction for the synthesis of ethyl 4-quinolone-3-carboxylate derivatives is described. Thus, the condensation of 4-subtituted anilines and EMME to give the corresponding diethyl anilinomethylene malonate was carried out via ne...
Antimicrobial resistance represents a mounting global health concern, primarily attributable to the widespread and indiscriminate use of antibiotics. This has led to the emergence of resistant strains and a gradual decline in the clinical efficacy of...
Tetrakis (Hydroxymethyl) Phosphonium chloride (THPC) in aqueous solution reacts with amines to form aminomethylenephosphines. The reaction was studied with piperidine, and THPC was used with PEI. The reaction with PEI leads to new polymers with phosp...
The valorization of olive oil production residues represents an innovative and sustainable strategy aligned with circular economy principles and the United Nations Sustainable Development Goals. In this study, we aimed to explore the phytochemical co...
Heat transfer fluids (HTFs) play a crucial role across a range of industries, absorbing and conveying thermal energy in applications, including as essential components in concentrating solar power systems. As a continuation of previous work, we look...
The interaction between the styryl dye 4-{(E)-2-[4-(dimethylamino)phenyl]vinyl}-1-methylpyridinium iodide (DASPI) and cucurbit[7]uril (CB[7]) in aqueous solution was studied by optical spectroscopy methods. Due to negatively charged portals, cucurbit...
Metal-organic frameworks (MOFs) are porous crystalline materials composed of metal ions and organic ligands. By varying the combinations of metal centers and ligands, their structural properties, adsorption performance, and stability in aqueous envir...
We investigated quantum chemical parameters for single-molecule magnets using theoretical calculations using the density functional theory (DFT), which includes the Hubbard component (PBE+U). An investigation is conducted into the transition metal ph...
Parasitic diseases are some of the most lethal and pervasive infections globally, causing millions of cases of morbidity and mortality annually. Plasmodium falciparum is the predominant vector-borne pathogen, resulting in 0.5 million fatalities annua...
Black raspberries exhibit polyphenolic radical scavenging activity. This was demonstrated by analyzing changes in the absorption and emission spectra of galvinoxyl and black raspberry extract, respectively. Black raspberries are rich in polyphenols,...
β-Lactams are key scaffolds in synthetic and medicinal chemistry, valued for both therapeutic relevance and synthetic utility. Classical ketene-imine [2+2] cycloadditions often employ stabilized aryl ketenes, which display reduced reactivity and...
The parasitic disease malaria necessitates novel drug targets due to increasing Plasmodium falciparum resistance. The purpose of this work was to investigate the antimalarial properties of four metabolites, namely catechin (Y10), catechin-3-gallate (...
Algerian coal, traditionally exploited as a fossil fuel, can be valorized as a nanostructured carbon source for sustainable technologies. Reinterpreted physicochemical data highlight porous morphology, nanocrystalline carbon (~18 nm), and diverse fun...
Bridged 1,3-diazine bisazomethines were synthesized via the nucleophilic addition of phenylenediamines to 4,6-dihydroxypyrimidine-5-carbaldehydes in methanol/water. Structures were confirmed by NMR spectroscopy. In silico screening (PASS-online, CLC-...
Computer-aided docking combined with AlphaFold-based protein modeling revealed strong binding affinities of the ligand DOLA ((Z)-5-(dimethylamino)-N-(octadec-9-en-1-yl)naphthalene-1-sulfonamide) to metabolic proteins in the insect species Tenebrio mo...
Docking calculations in semi-automatic virtual screening mode have been performed using AutoDock Vina (5 × 5 × 5 nm grid box, centered on the chain A) and FYTdock helper software. N-hexanoyl ciprofloxacin has been found to bind with chiti...
Cytochrome P450 1B1 (CYP1B1) is an important anticancer target due to its overexpression in tumors and role in carcinogen metabolism. In this work, we attempted to build a first-generation QSAR model for 63 synthesized inhibitors using Quantum Chemic...
We report a solvent-free, microwave-assisted protocol for the synthesis of 2,2-disubstituted 1,3-oxathiolan-5-ones catalyzed by magnetite nanoparticles (MNPs). A design of experiments (DoE) approach was employed to optimize reaction parameters using...
This study researches the underexplored potential of the palladium-catalyzed Hayashi–Miyaura reaction in asymmetric synthesis, focusing on the preparation of novel derivatives of 2,2-diaryl-1-nitroethanes. These compounds are of interest as pot...
Spiropyran (SP)–Merocyanine (MC) systems represent versatile molecular switches, with their open–closed equilibrium can be finely tuned by their structural characteristics. In this study, we combined conformational sampling, DFT (Density...
Fused polycyclic 1,7-naphthyridines are important N-heterocyclic scaffolds with potential applications in medicinal chemistry and materials science. Conventional methods for their synthesis often require harsh conditions or multiple steps, limiting f...
A theoretical study of anti–syn Mannich compound type β-amino ketones using DFT was performed to identify the more stable conformer with a higher energy gap, indicating greater stability and lower reactivity. Docking studies suggest low bi...
A highly efficient and sustainable one-pot method for the synthesis of 2,3-diphenylquinoxaline (DPQ) is presented. The reaction employs sodium hypochlorite as an inexpensive and eco-friendly oxidant for the conversion of benzoin, followed by condensa...
Tuberculosis (TB) remains a major global health concern, underscoring the urgent need for innovative therapeutic approaches. In this study, we aimed to identify potential inhibitors of phenyloxazoline synthase MbtB, an essential enzyme involved in th...
Lignin, an abundant biopolymer in biomass, represents significant potential for environmental applications, particularly in heavy metal adsorption from contaminated water. In Mexico, maize stover, a major agricultural by-product in the Bajío r...
The present study focuses on the kinetics of the Knoevenagel condensation reaction between 7-methoxy-1-tetralone (1) and glyoxylic acid (2), catalyzed by potassium tert-butoxide in tert-butanol as a solvent, using a batch-type system under nitrogen a...
This study explores the Diels–Alder reaction using spilanthol, a natural diene isolated from Heliopsis longipes roots, to synthesize potentially bioactive compounds. Spilanthol was purified through silica gel column chromatography, yielding 16...
A series of three chalcones with a nitro moiety in ring B (compounds 3a–c) was obtained by following a classic Claisen–Schmidt condensation procedure, which involved hydro-alcoholic conditions at room temperature. The reaction yields are...
2-Benzylidene-1-indanones constitute a family of heterocyclic compounds with a wide range of pharmacological and material applications. Here we present preliminary results of new chemistry in this field. An acid-mediated aldolic condensation of 1-ind...
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