ArticleJournal of biomedical science2011
The discovery of potential acetylcholinesterase inhibitors: a combination of pharmacophore modeling, virtual screening, and molecular docking studies.
Article in Journal of biomedical science, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 62 papers.
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62 citing papers in PubMed, 192 citations in OpenAlex.
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- Discovery of potent and highly selective sodium-dependent glucose cotransporter 2 (SGLT2) inhibitors for treating diabetic nephropathy.Frontiers in pharmacology · 2026Article
- Discovery of novel dual-targeting inhibitors against PLK1-PBD and PLK4-PB3: structure-guided pharmacophore modelling, virtual screening, molecular docking, molecular dynamics simulation, and biological evaluation.Journal of enzyme inhibition and medicinal chemistry · 2025Article
- In silico methods for drug-target interaction prediction.Cell reports methods · 2025Review
- Advancing Alzheimer's Therapy: Computational strategies and treatment innovations.IBRO neuroscience reports · 2025Review
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- Lead generation of UPPS inhibitors targeting MRSA: Using 3D-QSAR pharmacophore modeling, virtual screening, molecular docking, and molecular dynamic simulations.BMC chemistry · 2024Article
- Pharmacophore mapping, 3D QSAR, molecular docking, and ADME prediction studies of novel Benzothiazinone derivatives.In silico pharmacology · 2024Article
- Development of Potential Multi-Target Inhibitors for Human Cholinesterases and Beta-Secretase 1: A Computational Approach.Pharmaceuticals (Basel, Switzerland) · 2023Article
- An Updated Review on Developing Small Molecule Kinase Inhibitors Using Computer-Aided Drug Design Approaches.International journal of molecular sciences · 2023Review
- Targeting SARS-CoV-2 non-structural protein 13 via helicase-inhibitor-repurposing and non-structural protein 16 through pharmacophore-based screening.Molecular diversity · 2023Article
- Identification of potential neuroprotective compound fromAging medicine (Milton (N.S.W)) · 2023Article
- Discovery of novel S6K1 inhibitors by an ensemble-based virtual screening method and molecular dynamics simulation.Journal of molecular modeling · 2023Article
- QSAR, structure-based pharmacophore modelling and biological evaluation of novel platelet ADP receptor (P2YRSC medicinal chemistry · 2023Article
- Advances of Artificial Intelligence in Anti-Cancer Drug Design: A Review of the Past Decade.Pharmaceuticals (Basel, Switzerland) · 2023Review
2 more citing papers are in PubMed but not listed here.
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Authors and funding
9 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundAlzheimer's disease (AD) is the most common cause of dementia characterized by progressive cognitive impairment in the elderly people. The most dramatic abnormalities are those of the cholinergic system. Acetylcholinesterase (AChE) plays a key role in the regulation of the cholinergic system, and hence, inhibition of AChE has emerged as one of the most promising strategies for the treatment of AD.
methodsIn this study, we suggest a workflow for the identification and prioritization of potential compounds targeted against AChE. In order to elucidate the essential structural features for AChE, three-dimensional pharmacophore models were constructed using Discovery Studio 2.5.5 (DS 2.5.5) program based on a set of known AChE inhibitors.
resultsThe best five-features pharmacophore model, which includes one hydrogen bond donor and four hydrophobic features, was generated from a training set of 62 compounds that yielded a correlation coefficient of R = 0.851 and a high prediction of fit values for a set of 26 test molecules with a correlation of R² = 0.830. Our pharmacophore model also has a high Güner-Henry score and enrichment factor. Virtual screening performed on the NCI database obtained new inhibitors which have the potential to inhibit AChE and to protect neurons from Aβ toxicity. The hit compounds were subsequently subjected to molecular docking and evaluated by consensus scoring function, which resulted in 9 compounds with high pharmacophore fit values and predicted biological activity scores. These compounds showed interactions with important residues at the active site.
conclusionsThe information gained from this study may assist in the discovery of potential AChE inhibitors that are highly selective for its dual binding sites.
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