ArticleJournal of molecular modeling2017
Potential acetylcholinesterase inhibitors: molecular docking, molecular dynamics, and in silico prediction.
Article in Journal of molecular modeling, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- Deciphering the anthelmintic mechanisms ofIn silico pharmacology · 2025Article
- Identification of a Novel Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase: In Vitro and In Silico Studies.Pharmaceuticals (Basel, Switzerland) · 2023Article
- Machine learning-based modeling to predict inhibitors of acetylcholinesterase.Molecular diversity · 2022Article
- Effective natural inhibitors targeting granzyme B in rheumatoid arthritis by computational study.Frontiers in medicine · 2022Article
- Selected using bioinformatics and molecular docking analyses, PHA-793887 is effective against osteosarcoma.Aging · 2021Article
- Ameliorative potential of3 Biotech · 2021Article
- Recent Developments in New Therapeutic Agents against Alzheimer and Parkinson Diseases: In-Silico Approaches.Molecules (Basel, Switzerland) · 2021Review
- Article
- Article
- Crystal structure, DFT calculations and evaluation of 2-(2-(3,4-dimethoxyphenyl)ethyl)isoindoline-1,3-dione as AChE inhibitor.Chemistry Central journal · 2018Article
- Similarity search combined with docking and molecular dynamics for novel hAChE inhibitor scaffolds.Journal of molecular modeling · 2018Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
This paper deals with molecular modeling of new therapeutic agents for treating the Alzheimer's disease. The therapeutic line adopted for this study is the cholinergic hypothesis. To modulate positively the cholinergic function through the inhibition of the acetylcholinesterase, a set of candidates was designed from a natural compound extracted from the cashew nutshell liquid, anacardic acid. In silico screening of this chemical library revealed a ligand that is more promising once it is correlated with an active drug through specific topological and electronic descriptors. The protein-ligand docking showed stable binding modes and the binding free energy computed for the active site of the receptor suggests that our ligand presents a potential biological response. Graphical Abstract Representation of the three dimensional structure of the AChE, showing the important binding sites of the Gorge and the conformation of the ligand.
Indexed as
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28185116What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.