ArticleMolecular diversity2021
Virtual screening and drug repurposing experiments to identify potential novel selective MAO-B inhibitors for Parkinson's disease treatment.
Article in Molecular diversity, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
12 citing papers in PubMed, 21 citations in OpenAlex.
- Harnessing machine learning models to repurpose drugs targeting HIV-1 integrase, protease, and reverse transcriptase.Scientific reports · 2026Article
- Cardamonin ameliorates neuroinflammation in Parkinson's disease by regulating NF-κB signaling.Hereditas · 2026Article
- Strategies for robust, accurate, and generalizable benchmarking of drug discovery platforms.Bioinformatics (Oxford, England) · 2025Article
- A Comprehensive Environmental and Molecular Strategy for the Evaluation of Fluroxypyr and Nature-Derived Compounds.International journal of molecular sciences · 2025Article
- Strategies for robust, accurate, and generalizable benchmarking of drug discovery platforms.bioRxiv : the preprint server for biology · 2025Article
- Conformation Study and Design of Novel 6-Hydroxybenzothiazole-2- Carboxamides as Potentially Potent and Selective Monoamine Oxidase B Inhibitors for Neuroprotection.Current topics in medicinal chemistry · 2025Article
- Structure-Based Design of Novel MAO-B Inhibitors: A Review.Molecules (Basel, Switzerland) · 2023Review
- New Insights on the Activity and Selectivity of MAO-B Inhibitors through In Silico Methods.International journal of molecular sciences · 2023Article
- Data-Driven Approaches Used for Compound Library Design for the Treatment of Parkinson's Disease.International journal of molecular sciences · 2023Article
- Virtual Screening-Based Drug Development for the Treatment of Nervous System Diseases.Current neuropharmacology · 2023Review
- Positional scanning of natural product hispidol's ring-B: discovery of highly selective human monoamine oxidase-B inhibitor analogues downregulating neuroinflammation for management of neurodegenerative diseases.Journal of enzyme inhibition and medicinal chemistry · 2022Article
- Small Molecules of Natural Origin as Potential Anti-HIV Agents: A Computational Approach.Life (Basel, Switzerland) · 2021Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The main study's purpose is to detect novel natural products (NPs) that are potentially selective MAO-B inhibitors and, additionally, to computationally reposition the marketed drugs with a new therapeutic role for Parkinson's disease. To reach the goals, 3D similarity search, docking, ADMETox, and drug repurposing approaches were employed. Thus, an unbiased benchmarking dataset was built including selective and nonselective inhibitors for MAO-B compliant with both ligand- and structure-based virtual screening approaches. A retrospective and prospective mining scenario was applied to SPECS NP and DrugBank databases to detect novel scaffolds with potential benefits for Parkinson's disease patients. Out of the three best selected natural products, cardamomin showed excellently predicted drug-like properties, superior pharmacological profile, and specific interactions with MAO-B active site, indicating a potential selectivity over MAO-B. Two marketed drugs, fenamisal and monobenzone, were proposed as promising candidates repurposed for Parkinson's disease. The application of shape, physicochemical, and electrostatic similarity searches protocol emerged as a plausible solution to explore MAO-B inhibitors selectivity. This protocol might serve as a rewarding tool in early drug discovery and can be extended to other protein targets.
Indexed as
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.