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| http://dx.doi.org/10.1113/jphysiol.1938.sp003582 | DOI Listing |
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Potential Azo-8-hydroxyquinoline derivatives as multi-target lead candidates for Alzheimer's disease: An in-depth in silico study of monoamine oxidase and cholinesterase inhibitors.
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Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, Casablanca, Morocco.
Cognitive dysfunction in Alzheimer's disease results from a complex interplay of various pathological processes, including the dysregulation of key enzymes such as acetylcholinesterase (AChE), butyrylcholinesterase (BuChE), and monoamine oxidase B (MAO-B). This study proposes and designs a series of novel molecules derived from 8-hydroxyquinoline (Azo-8HQ) as potential multi-target lead candidates for treating AD. An exhaustive in silico analysis was conducted, encompassing docking studies, ADMET analysis, density functional theory (DFT) studies, molecular dynamics simulations, and subsequent MM-GBSA calculations to examine the pharmacological potential of these molecules with the specific targets of interest.
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Bee and Natural Products R&D and P&D Application and Research Center, Bingöl University, Bingöl, Turkey.
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View Article and Find Full Text PDFSynthesis, biological activities, DFT calculations and molecular docking studies of O-methyl-inositols.
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Ordu University: Ordu Universitesi, Department of Chemistry, Cumhuriyet Mah., Ordu, TURKEY.
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View Article and Find Full Text PDFSpecific Rosetta-based protein-peptide prediction protocol allows the design of novel cholinesterase inhibitor peptides.
Bioorg Chem
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Laboratorio de Peptidos Bioactivos, Department of Organic Chemistry, Faculty of Biochemistry and Biological Sciences, National University of the Littoral, Ciudad Universitaria UNL, 3000 Santa Fe, Argentina; National Scientific and Technical Research Council (CONICET), Ministry of Science, Technology and Innovation, Godoy Cruz 2290, Ciudad de Buenos Aires, Argentina. Electronic address:
The search for novel cholinesterase inhibitors is essential for advancing treatments for neurodegenerative disorders such as Alzheimer's disease (AD). In this study, we employed the Rosetta pepspec module, originally developed for designing peptides targeting protein-protein interactions, to design de novo peptides targeting the peripheral aromatic site (PAS) of acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). A total of nine peptides were designed for human AChE (hAChE), T.
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Instituto de Biotecnología, Facultad de Ingeniería, Universidad Nacional de San Juan, Av. Libertador General San Martín 1109 (O), San Juan CP5400, Argentina.
, a recently described endemic species from southern Peru, belongs to the Amaryllidaceae family and is known for its diversity of alkaloids. Amaryllidoideae have been studied for their diverse biological activities, particularly for their properties in treating neurodegenerative diseases. This work examines the alkaloidal profile using GC-MS and UPLC-MS/MS of alkaloid-enriched extracts obtained from the leaves and bulbs of and their inhibitory activity against acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes.
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