Anti-alzheimer's Disease Properties of Vanillic Acid-thiazole Hybrids: Synthesis, Characterization, and Biological Evaluation

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: 1328, P. 141378 - 141378

Published: Jan. 8, 2025

Language: Английский

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Design, synthesis and anticholinesterase activity of coumarin-1,3,5-triazine derivatives

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142439 - 142439

Published: April 1, 2025

Language: Английский

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1,3,5-Triazine: A Promising Molecular Scaffold for Novel Agents for the Treatment of Alzheimer’s Disease

International Journal of Molecular Sciences, Journal Year: 2025, Volume and Issue: 26(3), P. 882 - 882

Published: Jan. 21, 2025

Currently, Alzheimer’s disease (AD) is one of the most frequent forms dementia. From a molecular perspective, characteristics that better define this consist abnormal protein deposits between neuronal cells, namely senile plaques (SPs) and neurofibrillary tangles (NFTs), consisting aggregates amyloid-β hyperphosphorylated tau protein, respectively. In addition to these aggregates, third hallmark AD consists depleted neurotransmitter acetylcholine levels. To date, treatments developed for are mostly focused on use AChE inhibitors, presenting only symptomatic approach against instead cure. Triazines nitrogen-containing heterocyclic compounds that, throughout years, have attracted lot curiosity from medicinal chemists numerous biological properties being widely present in nature. particular, class has been associated with inhibiting several targets, emerging as promising developing new pharmacological agents. However, there still scarcity knowledge regarding potential type compound any hallmarks AD. For reason, paper intends fulfill absence by highlighting subclass triazines, 1,3,5-triazines (sym-triazines), molecules novel treatments. Thus, an in-depth analysis 1,3,5-triazine derivatives performed its inhibitory activity (cholinergic hypothesis) capability inhibit formation aggregation (amyloid hypothesis). Through analysis, it possible indicate some structural features optimal each described activity, compilation we believe be essential scientific community never-ending pursuit.

Language: Английский

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Design, Synthesis, Bioactivity, X-Ray Crystallography, and Molecular Docking Studies of Chrysin-1,3,5-Triazine Derivatives as Anticancer Agents

Published: Jan. 1, 2025

Language: Английский

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Virtual screening and molecular dynamics of anti-Alzheimer compounds from Cardiospermum halicacabum via GC-MS

Frontiers in Chemistry, Journal Year: 2025, Volume and Issue: 13

Published: April 4, 2025

Background Ayurveda is an ancient Indian medicinal system that uses plants for their neuroprotective effects. claims the ( C. halicacabum ) leaves possess significant properties. Alzheimer’s characterized by accumulation of amyloid-β, acetylcholinesterase, and tau tangles interfere with neural transmission impair cognitive abilities. Objectives This study aimed to identify novel potential anti-Alzheimer phytoconstituents using in silico methods. Methods utilized Box–Behnken design within response surface methodology (RSM) optimize combine effects process variables, namely powder weight, solvent volume, extraction time, on microwave-assisted (MAE) leaves. The optimization revealed these along microwave usage, significantly influenced yield. ethanolic extract was examined gas chromatography-mass spectrometry (GC–MS) analysis, identified were further analyzed through computer-based simulations, including docking, absorption, distribution, metabolism, excretion, toxicity (ADMET) studies, assessment drug-likeness, molecular dynamics, LigPlot density functional theory (DFT) analysis. Results Gas (GC-MS) analysis 40 37 successfully characterized. Molecular docking dynamics simulations two lead compounds, acetic acid (dodecahydro-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-2(1H)-phenanthrenylidene)-,2-(dimethylamino)ethyl ester, [1R-(1. alpha)], 1-(2-hydroxyethoxy)-2-methyldodecane, which exhibited superior stability docked complex compared galantamine. Conclusion Based computational predictions observed pharmacological properties, findings suggest may have therapeutic against selected AD targets.

Language: Английский

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Non-covalent interactions, reactivity analysis, electronic transition, NLO by quantum computational approach, molecular docking, and molecular dynamics studies of 2-Hydroxy-4-hydrazinopyrimidine as an anticancer agent

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: 1337, P. 142234 - 142234

Published: April 8, 2025

Language: Английский

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Current pharmacophore based approaches for the development of new anti-Alzheimer’s agents

Bioorganic & Medicinal Chemistry, Journal Year: 2024, Volume and Issue: 113, P. 117926 - 117926

Published: Sept. 13, 2024

Language: Английский

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Synthesis and Characterization of Thiazole Derivatives as Cholinesterase Inhibitors

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(11)

Published: March 1, 2025

Abstract Fifteen new thiazole derivatives were synthesized and their cholinesterase inhibitory activities evaluated. The design of these compounds involves linking rings to a cyclopropyl moiety, followed by substitutions with various amine groups. structures the thiazole‐cyclopropyl confirmed using IR, HRMS, ¹H‐NMR, ¹ 3 C‐NMR, HPLC, single‐crystal X‐ray diffraction. Compounds 6g 6h found crystallize in monoclinic system space group P21/c , featuring α γ angles 90°. Cholinesterase inhibition was assessed Ellman method. While most exhibited weak effects on butyrylcholinesterase (BuChE), they showed significant acetylcholinesterase (AChE). Compound 6l potent AChE activity, an IC₅₀ 0.079 ± 0.16 µM, comparable Donepezil (IC₅₀ = 0.056 0.22 µM). Molecular docking, molecular dynamics simulations, MM/GBSA binding free energy calculations stable interactions between compound peripheral anionic site AChE. Furthermore, metal ion chelation studies demonstrated that as multitarget‐directed ligand, effectively chelated biologically relevant ions. In summary, shows potential inhibitor represents promising lead for further research development Alzheimer's disease treatment.

Language: Английский

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Synthesis, biological activity, X-ray crystallographic, molecular docking and molecular dynamics simulation studies of pyrazole-1,3,5-triazine derivatives as potential butyrylcholinesterase inhibitors

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 141082 - 141082

Published: Dec. 1, 2024

Language: Английский

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