ArticleJournal of molecular modeling2021
Identification of novel acetylcholinesterase inhibitors through 3D-QSAR, molecular docking, and molecular dynamics simulation targeting Alzheimer's disease.
Article in Journal of molecular modeling, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- The Pharmacokinetic Properties of Veterinary Antiparasitic Drugs in the Context of Human Pregnancy-An In Silico Study.International journal of molecular sciences · 2026Article
- Acetylcholinesterase inhibitory activity of phthalimide derivatives as anti-alzheimer agents: QSAR, ARKA, Hybrid ARKA-RASAR, virtual screening, molecular docking and ADMET studies.Molecular diversity · 2026Article
- Novel Mono-Substituted 4International journal of molecular sciences · 2025Article
- Design, Synthesis, Biological Evaluation, and In Silico Studies of Novel Multitarget Cinnamic Acid Hybrids.Molecules (Basel, Switzerland) · 2025Article
- Synthesis and Molecular Modeling of Antioxidant and Anti-Inflammatory Five-Membered Heterocycle-Cinnamic Acid Hybrids.Molecules (Basel, Switzerland) · 2025Article
- Microwave Assisted Synthesis of Antioxidant Dihydro-Pyrazole Hybrids as Possible Lipoxygenase Inhibitors.Molecules (Basel, Switzerland) · 2025Article
- Structural Bioinformatics Applied to Acetylcholinesterase Enzyme Inhibition.International journal of molecular sciences · 2025Review
- Design of New Aromatic Tertiary Amine-based as Butyrylcholinesterase Inhibitors Relying on Molecular Docking, ADME-Tox and Molecular Dynamics.Current computer-aided drug design · 2025Article
- Rosemarinic Acid-Induced Destabilization of Aβ Peptides: Insights from Molecular Dynamics Simulations.Foods (Basel, Switzerland) · 2024Article
- Novel Pyrrole Derivatives as Multi-Target Agents for the Treatment of Alzheimer's Disease: Microwave-Assisted Synthesis, In Silico Studies and Biological Evaluation.Pharmaceuticals (Basel, Switzerland) · 2024Article
- Semicarbazone, thiosemicarbazone tailed isoxazoline-pyrazole: synthesis, DFT, biological and computational assessment.Future medicinal chemistry · 2024Article
- Synthesis of Synthetic Musks: A Theoretical Study Based on the Relationships between Structure and Properties at Molecular Scale.International journal of molecular sciences · 2023Article
- A Review on Recent Approaches on Molecular Docking Studies of Novel Compounds Targeting Acetylcholinesterase in Alzheimer Disease.Molecules (Basel, Switzerland) · 2023Review
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8 authors.
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Abstract
Acetylcholinesterase (AChE) is a potential target for the development of small molecules as inhibitors for the therapy of Alzheimer's disease (AD). To design highly active acetylcholinesterase inhibitors, a three-dimensional quantitative structure-activity relationship (3D-QSAR) approach was performed on a series of N-benzylpyrrolidine derivatives previously evaluated for acetylcholinesterase inhibitory activity. The developed two models, CoMFA and CoMSIA, were statistically validated, and good predictability was achieved for both models. The information generated from 3D-QSAR contour maps may provide a better understanding of the structural features required for acetylcholinesterase inhibition and help to design new potential anti-acetylcholinesterase molecules. Consequently, six novel acetylcholinesterase inhibitors were designed, among which compound A1 with the highest predicted activity was subjected to detailed molecular docking and compared to the most active compound. Extra-precision molecular dynamics (MD) simulation of 50 ns and binding free energy calculations using MM-GBSA were performed for the selected compounds to validate the stability. These results may afford important structural insights needed to identify novel acetylcholinesterase inhibitors and other promising strategies in drug discovery.
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