ArticleTurkish journal of chemistry2022
Computational investigation of unsaturated ketone derivatives as MAO-B inhibitors by using QSAR, ADME/Tox, molecular docking, and molecular dynamics simulations.
Article in Turkish journal of chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Phytochemical Characterization ofMolecules (Basel, Switzerland) · 2026Article
- Chemoinformatics Study of Benzodiazepine-1, 2, 3-triazole Derivatives Targeting Butyrylcholinesterase.Journal of fluorescence · 2025Article
- Quinazoline-2,4(1H,3H)-dione derivatives as new class of CB1 Agonists: A pharmacophore-based virtual screening workflow and drug discovery.F1000Research · 2025Article
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4 authors.
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Abstract
Unsaturated ketone derivatives are known as monoamine oxidase B (MAO-B) inhibitors, a potential drug target for Parkinson's disease. Here, molecular modeling studies, including 2D-QSAR, ADMET prediction, molecular docking, and MD simulation, were performed on a new series of MAO-B inhibitors. The objective is to identify new MAO-B inhibitors with high inhibitory efficacy. The developed 2D-QSAR model was based on the descriptors of MOE software. The most appropriate model, using the partial least squares regression (PLS regression) method, yielded 0.88 for the determination coefficient (r
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