ArticleHeliyon2022
Combined computational approaches for developing new anti-Alzheimer drug candidates: 3D-QSAR, molecular docking and molecular dynamics studies of liquiritigenin derivatives.
Article in Heliyon, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed.
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- New isoxazole-based heterocyclic hybrids with dual antimicrobial and antioxidant bioactivity: integrated synthesis,RSC advances · 2026Article
- A physics-informed graph neural network to approximate docking-based binding affinity for DYRK2 in Alzheimer's drug repurposing.Scientific reports · 2026Article
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- Computational identification ofBioinformatics advances · 2026Article
- Innovative approaches in acetylcholinesterase inhibition: a pathway to effective Alzheimer's disease treatment.Molecular diversity · 2025Review
- From antibiotic to antiviral: computational screening reveals a multi-targeting antibiotic from Streptomyces spp. against Nipah virus fusion proteins.Molecular diversity · 2025Article
- Exploration of natural products for the development of promising cholinesterase inhibitors in Alzheimer's disease treatment.Heliyon · 2025Article
- Crystalline Liquiritigenin and Liquiritin: Structural Characterization, Molecular Docking Studies, and Anti-Amyloid-β Evaluation inACS omega · 2025Article
- Computational approaches: atom-based 3D-QSAR, molecular docking, ADME-Tox, MD simulation and DFT to find novel multi-targeted anti-tubercular agents.BMC chemistry · 2025Article
- Exploring the Therapeutic Potential of Glycyrrhiza Compounds in Alzheimer's Disease: A Comprehensive Review.Current topics in medicinal chemistry · 2025Review
- ExploringMedicinal chemistry (Shariqah (United Arab Emirates)) · 2025Article
- Exploring Moroccan Medicinal Plants for Anticancer Therapy Development Through In Silico Studies.Pharmaceuticals (Basel, Switzerland) · 2024Article
- Unveiling promising phytocompounds from Moringa oleifera as dual inhibitors of EGFRJournal, genetic engineering & biotechnology · 2024Article
- Unveiling Moroccan Nature's Arsenal: A Computational Molecular Docking, Density Functional Theory, and Molecular Dynamics Study of Natural Compounds against Drug-Resistant Fungal Infections.Pharmaceuticals (Basel, Switzerland) · 2024Article
- Py-CoMFA, docking, and molecular dynamics simulations of Leishmania (L.) amazonensis arginase inhibitors.Scientific reports · 2024Article
- Ligand based-design of potential schistosomiasis inhibitors through QSAR, homology modeling, molecular dynamics, pharmacokinetics, and DFT studies.Journal of Taibah University Medical Sciences · 2024Article
- Exploration of alpha-glucosidase inhibitors: A comprehensive in silico approach targeting a large set of triazole derivatives.PloS one · 2024Article
- The anti-SARS-CoV-2 activity of novel 9, 10-dihydrophenanthrene derivatives: an insight into molecular docking, ADMET analysis, and molecular dynamics simulation.Scientific African · 2023Article
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Butyrylcholinesterase is an acetylcholine-degrading enzyme involved in the memorization process, which is becoming an interesting target for the symptomatic treatment of Alzheimer's disease. In the present investigation, the structure-activity relationship of a set of Liquiritigenin derivatives recently revealed to be Butyrylcholinesterase inhibitors was studied basing on comparative field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMISA). As a result, performant models with high predictive capability have been developed (CoMFA model: R
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