ArticleScientific reports2025
In silico design of novel pyridazine derivatives as balanced multifunctional agents against Alzheimer's disease.
Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Computational identification of quinoxaline-based 2-pyrazoline hybrids targeting monoamine oxidase A.Molecular diversity · 2026Article
- A linear models approach to optimize carbazole-based dyes for solar cell applications.Journal of computer-aided molecular design · 2026Article
- Optimizing Antibacterial Essential Oil Blends fromFoods (Basel, Switzerland) · 2026Article
- Multiscale mechanistic modeling for the rational design of novel dual-target candidates against acetylcholinesterase and NADPH oxidase: an advanced computational study.Frontiers in chemistry · 2026Article
- Effective Analysis of Alzheimer's Disease and Mechanisms of Methyl-4- Hydroxybenzoate using Network Toxicology, Molecular Docking, and Machine Learning Strategies.Current Alzheimer research · 2025Article
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Authors and funding
8 authors.
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Abstract
Alzheimer's disease (AD) necessitates innovative therapeutic approaches that target its multifaceted pathology. This study investigates a series of 2-aminoalkyl-6-(2-hydroxyphenyl)pyridazin-3(2H)-one derivatives as potential multi-target ligands for AD, aiming to simultaneously inhibit acetylcholinesterase (AChE) and amyloid-beta (Aβ) aggregation. To assess the therapeutic potential of these compounds, we employed a comprehensive computational approach, incorporating 2D-QSAR modeling, molecular dynamics simulations, molecular docking, and ADMET property analysis. Based on these analyses, we designed 13 novel pyridazine derivatives exhibiting favorable interactions with key AD-related proteins, enhanced dynamic stability within protein binding sites, and adherence to established drug-likeness principles. Notably, these compounds demonstrated promising oral absorption (96%) and exhibited no significant toxicity in preliminary assessments. These results indicate that the novel pyridazine derivatives warrant further investigation as promising multifunctional agents for the treatment of Alzheimer's disease.
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