August 14, 2025

Targeting MAO-B selectivity: computational screening, docking, and molecular dynamics insights.

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In silico screening identified selective MAO-B inhibitors in Parkinson's disease, suggesting promising drug candidates.

Four promising MAO-B inhibitors were identified, demonstrating stable binding and strong interactions with key residues.
Top candidates were selected based on docking scores and predicted selectivity, outperforming known compounds in binding affinity.
The multi-stage computational approach combined pharmacophore modelling, molecular dynamics, and binding energy calculations.
Potential candidates include ZINC21285023 and crotafuran E, warranting further experimental validation in treatment strategies.

Thai et al. (2025) studied this question.

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August 14, 2025

View Full Paper

Ask AI

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Authors

In silico screening identified selective MAO-B inhibitors in Parkinson's disease, suggesting promising drug candidates.

Four promising MAO-B inhibitors were identified, demonstrating stable binding and strong interactions with key residues.
Top candidates were selected based on docking scores and predicted selectivity, outperforming known compounds in binding affinity.
The multi-stage computational approach combined pharmacophore modelling, molecular dynamics, and binding energy calculations.
Potential candidates include ZINC21285023 and crotafuran E, warranting further experimental validation in treatment strategies.

Thai et al. (2025) studied this question.

View Full Paper

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Bookmark