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The following terms were not found in PubMed: receptor+bungarotoxin+molecular, dynamics+pharmacophore+venom
Page 1
Interaction of rat alpha9alpha10 nicotinic acetylcholine receptor with alpha-conotoxin RgIA and Vc1.1: Insights from docking, molecular dynamics and binding free energy contributions.
Li R, Li X, Jiang J, Tian Y, Liu D, Zhangsun D, Fu Y, Wu Y, Luo S. Li R, et al. J Mol Graph Model. 2019 Nov;92:55-64. doi: 10.1016/j.jmgm.2019.06.020. Epub 2019 Jul 5. J Mol Graph Model. 2019. PMID: 31330438
The alpha9alpha10 nicotinic acetylcholine receptor (nAChR) is an effective therapeutic target for neuropathic pain. alpha-Conotoxin RgIA and Vc1.1 are two well-known peptides blocking alpha9alpha10 nAChR potently and selectively, which have been extensively investigated as …
The alpha9alpha10 nicotinic acetylcholine receptor (nAChR) is an effective therapeutic target for neuropathic pain. alpha-Conotoxin R …
Computer-aided Drug Design Applied to Parkinson Targets.
Ishiki HM, Filho JMB, da Silva MS, Scotti MT, Scotti L. Ishiki HM, et al. Curr Neuropharmacol. 2018;16(6):865-880. doi: 10.2174/1570159X15666171128145423. Curr Neuropharmacol. 2018. PMID: 29189169 Free PMC article. Review.
METHODS: In this review, recent advances in computer-aided drug design for the rational design of new compounds against Parkinson disease; using methods such as Quantitative Structure-Activity Relationships (QSAR), molecular docking, molecular dynamics and ph …
METHODS: In this review, recent advances in computer-aided drug design for the rational design of new compounds against Parkinson disease; u …
Molecular docking and toxicity studies of nerve agents against acetylcholinesterase (AChE).
Ham Sembiring M, Nursanti O, Aisyah Rahmania T. Ham Sembiring M, et al. J Recept Signal Transduct Res. 2023 Oct;43(5):115-122. doi: 10.1080/10799893.2023.2298899. Epub 2024 Jan 23. J Recept Signal Transduct Res. 2023. PMID: 38189350
When this enzyme is inhibited, its function to hydrolyze acetylcholine is stopped, accumulating the acetylcholine in the tissue and causing prolonged stimulation. ...The 'Tox Prediction' algorithm from Insilico was used to determine the toxicity of various substance …
When this enzyme is inhibited, its function to hydrolyze acetylcholine is stopped, accumulating the acetylcholine in the tissu …
Computational Studies on Acetylcholinesterase Inhibitors: From Biochemistry to Chemistry.
Bagri K, Kumar A, Manisha, Kumar P. Bagri K, et al. Mini Rev Med Chem. 2020;20(14):1403-1435. doi: 10.2174/1389557520666191224144346. Mini Rev Med Chem. 2020. PMID: 31884928 Review.
Acetylcholinesterase inhibitors are the most promising therapeutics for Alzheimer's disease treatment as these prevent the loss of acetylcholine and slows the progression of the disease. The drugs approved for the management of Alzheimer's disease by the FDA are acetylchol …
Acetylcholinesterase inhibitors are the most promising therapeutics for Alzheimer's disease treatment as these prevent the loss of acetyl …
Noncovalent binding of carbofuran to acetylcholinesterase from Homo sapiens, Danio rerio, Apis mellifera and Caenorhabditis elegans: Homology modelling, molecular docking and dynamics, and quantum biochemistry description.
Veras JPC, França VLB, Carvalho HF, Freire VN. Veras JPC, et al. Chem Biol Interact. 2024 Jan 25;388:110826. doi: 10.1016/j.cbi.2023.110826. Epub 2023 Dec 13. Chem Biol Interact. 2024. PMID: 38101596 Free article.
This pesticide is a potent inhibitor of acetylcholinesterase (AChE), which acts by preventing the hydrolysis of acetylcholine (ACh). Given the critical role of AChE::ACh in the proper functioning of the nervous system, we thought it appropriate to investigate the binding o …
This pesticide is a potent inhibitor of acetylcholinesterase (AChE), which acts by preventing the hydrolysis of acetylcholine (ACh). …
Exploring the Binding Pattern of Geraniol with Acetylcholinesterase through In Silico Docking, Molecular Dynamics Simulation, and In Vitro Enzyme Inhibition Kinetics Studies.
Iqbal D, Khan MS, Waiz M, Rehman MT, Alaidarous M, Jamal A, Alothaim AS, AlAjmi MF, Alshehri BM, Banawas S, Alsaweed M, Madkhali Y, Algarni A, Alsagaby SA, Alturaiki W. Iqbal D, et al. Cells. 2021 Dec 14;10(12):3533. doi: 10.3390/cells10123533. Cells. 2021. PMID: 34944045 Free PMC article.
A docking study showed that the binding energy of geraniol (-5.6 kcal mol(-1)) was lower than that of acetylcholine (-4.1 kcal mol(-1)) with AChE, which exhibited around a 12.58-fold higher binding affinity of geraniol. ...
A docking study showed that the binding energy of geraniol (-5.6 kcal mol(-1)) was lower than that of acetylcholine (-4.1 kcal mol(-1 …
Development of (11)C-Labeled ASEM Analogues for the Detection of Neuronal Nicotinic Acetylcholine Receptors (alpha7-nAChR).
Nag S, Miranda-Azpiazu P, Jia Z, Datta P, Arakawa R, Moein MM, Yang Z, Tu Y, Lemoine L, Ågren H, Nordberg A, Långström B, Halldin C. Nag S, et al. ACS Chem Neurosci. 2022 Feb 2;13(3):352-362. doi: 10.1021/acschemneuro.1c00730. Epub 2022 Jan 12. ACS Chem Neurosci. 2022. PMID: 35020351 Free PMC article.
The homo-pentameric alpha 7 receptor is one of the major types of neuronal nicotinic acetylcholine receptors (alpha7-nAChRs) related to cognition, memory formation, and attention processing. ...In silico predictions are obtained from perturbation free-energy calculations p …
The homo-pentameric alpha 7 receptor is one of the major types of neuronal nicotinic acetylcholine receptors (alpha7-nAChRs) related …
In silico exploration of cholinergic activity and neuroprotection of novel caffeine analogues.
Obiol DJ, Vietri A, Munafó JP, Costabel MD, Antollini SS. Obiol DJ, et al. Biochem Biophys Res Commun. 2025 Mar 1;750:151374. doi: 10.1016/j.bbrc.2025.151374. Epub 2025 Jan 23. Biochem Biophys Res Commun. 2025. PMID: 39884004
We employed tools to predict pharmacokinetic and bioactivity properties, molecular docking, molecular dynamics, and target prediction to identify potential candidates among the designed CFF analogues capable of enhancing neurotransmission and providing cellul …
We employed tools to predict pharmacokinetic and bioactivity properties, molecular docking, molecular dynamics, and tar …
Identification of a novel drug molecule for neurodegenerative disease from marine algae through in-silico analysis.
Dhanabalan AK, Kumar P, Vasudevan S, Chworos A, Velmurugan D. Dhanabalan AK, et al. J Biomol Struct Dyn. 2025 Oct;43(16):8883-8892. doi: 10.1080/07391102.2024.2322624. Epub 2024 Mar 8. J Biomol Struct Dyn. 2025. PMID: 38456260
Cognitive functions are lost due to the rapid hydrolysis of acetylcholine including Acetylcholinesterase (AChE) and Butyrylcholinesterase (BChE). Marine algae-derived compounds were reported for their neuroprotective activities and hence they can be utilised for treating n …
Cognitive functions are lost due to the rapid hydrolysis of acetylcholine including Acetylcholinesterase (AChE) and Butyrylcholineste …
Exploring Cannabis sativa L for Anti-Alzheimer Potential: An Extensive Computational Study including Molecular Docking, Molecular Dynamics, and ADMET Assessments.
Nour H, Yamari I, Abchir O, Mounadi N, Samadi A, Belaidi S, Chtita S. Nour H, et al. Med Chem. 2025;21(5):367-384. doi: 10.2174/0115734064318657240822064240. Med Chem. 2025. PMID: 40525419
INTRODUCTION: Cholinesterase enzymes play a pivotal role in hydrolyzing acetylcholine, a neurotransmitter crucial for memory and cognition, into its components, acetic acid, and choline. ...A total of 49 phytoconstituents derived from Cannabis sativa L underwent in silico …
INTRODUCTION: Cholinesterase enzymes play a pivotal role in hydrolyzing acetylcholine, a neurotransmitter crucial for memory and cogn …
25 results