ArticleScientific reports2026
Mechanistic multiscale modeling identifies putative natural tri-target candidates of MAO-B, LRRK2 and A₂A for Parkinson's disease.
Article in Scientific reports, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Integrated Computational Study Prioritizes Drug-like Para-Flavonoids as Candidate SARS-CoV-2 MCurrent issues in molecular biology · 2026Article
- Sequential soxhlet fractionation ofFrontiers in chemistry · 2026Article
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Authors and funding
9 authors.
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Abstract
Parkinson's disease (PD) is a rapidly growing neurodegenerative disorder for which current dopaminergic and device-based therapies remain purely symptomatic and fail to modify disease progression. Addressing the multifactorial biology of PD under stringent blood-brain barrier constraints requires CNS-penetrant small molecules that can simultaneously engage several validated targets. Here, we combined ADMET-AI profiling, structure-based docking, 100 ns molecular dynamics, MM/GBSA ensemble free energies, and principal component analysis to evaluate falcarinol, 20-hydroxyecdysone, and arnicolide D as putative tri-target candidates of MAO-B, LRRK2 and the A₂A receptor. Falcarinol and arnicolide D occupy a CNS drug-like ADMET space with high predicted BBB penetration and acceptable safety, and show stable, hydrophobically driven binding across all three proteins. In contrast, 20-hydroxyecdysone achieves the most favorable MM/GBSA binding free energies in MAO-B and A₂A (ΔG
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