ArticleMolecules (Basel, Switzerland)2020
Design of Curcumin and Flavonoid Derivatives with Acetylcholinesterase and Beta-Secretase Inhibitory Activities Using in Silico Approaches.
Article in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- From structural features to mouse acute intraperitoneal toxicity prediction: a triple computational toxicology approach for safety assessment of flavonoids.Molecular diversity · 2026Article
- Key Chemotypes for the Rational Design of Dual AChE/BACE-1 Inhibitors.Current medicinal chemistry · 2026Review
- Multitarget-directed ligands in Alzheimer's disease: identification of AChE and BACE1 inhibitors by in silico approaches.Journal of computer-aided molecular design · 2025Review
- Identification of small molecules as potential inhibitors of interleukin 6: a multi-computational investigation.Molecular diversity · 2023Article
- Recent Development of Novel Aminoethyl-Substituted Chalcones as Potential Drug Candidates for the Treatment of Alzheimer's Disease.Molecules (Basel, Switzerland) · 2023Article
- Exploration of Remarkably Potential Multitarget-Directed N-Alkylated-2-(substituted phenyl)-1ACS omega · 2023Article
- Development of Activity Rules and Chemical Fragment Design for In Silico Discovery of AChE and BACE1 Dual Inhibitors against Alzheimer's Disease.Molecules (Basel, Switzerland) · 2023Article
- Synthesis, Antitumor Activity, andACS omega · 2022Article
- Dual Inhibitors of AChE and BACE-1 for Reducing Aβ in Alzheimer's Disease: From In Silico to In Vivo.International journal of molecular sciences · 2022Article
- Article
- Potential of Ramalin and Its Derivatives for the Treatment of Alzheimer's Disease.Molecules (Basel, Switzerland) · 2021Article
- Synthesis, Biological Evaluation, and In Silico Studies of New Acetylcholinesterase Inhibitors Based on Quinoxaline Scaffold.Molecules (Basel, Switzerland) · 2021Article
- Recent Developments in New Therapeutic Agents against Alzheimer and Parkinson Diseases: In-Silico Approaches.Molecules (Basel, Switzerland) · 2021Review
- Application 2D Descriptors and Artificial Neural Networks for Beta-Glucosidase Inhibitors Screening.Molecules (Basel, Switzerland) · 2020Article
- Synthesis, In Silico and In Vitro Evaluation of Some Flavone Derivatives for Acetylcholinesterase and BACE-1 Inhibitory Activity.Molecules (Basel, Switzerland) · 2020Article
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5 authors.
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Abstract
Acetylcholinesterase (AChE) and beta-secretase (BACE-1) are the two crucial enzymes involved in the pathology of Alzheimer's disease. The former is responsible for many defects in cholinergic signaling pathway and the latter is the primary enzyme in the biosynthesis of beta-amyloid as the main component of the amyloid plaques. These both abnormalities are found in the brains of Alzheimer's patients. In this study, in silico models were developed, including 3D-pharmacophore, 2D-QSAR (two-dimensional quantitative structure-activity relationship), and molecular docking, to screen virtually a database of compounds for AChE and BACE-1 inhibitory activities. A combinatorial library containing more than 3 million structures of curcumin and flavonoid derivatives was generated and screened for drug-likeness and enzymatic inhibitory bioactivities against AChE and BACE-1 through the validated in silico models. A total of 47 substances (two curcumins and 45 flavonoids), with remarkable predicted pIC
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