Moya-Alvarado, GuillermoYañez, OsvaldoMorales, NicoleGonzález-González, AngélicaAreche, CarlosNúñez, Marco TulioFierro, AngélicaGarcía-Beltrán, Olimpo2023-03-312023-03-312021-04Molecules Volume 26, Issue 922 April 2021 Article number 24301420-3049https://repositorio.unab.cl/xmlui/handle/ria/48090Indexación: ScopusFourteen coumarin-derived compounds modified at the C3 carbon of coumarin with an α,β-unsaturated ketone were synthesized. These compounds may be designated as chalcocoumarins (3-cinnamoyl-2H-chromen-2-ones). Both chalcones and coumarins are recognized scaffolds in medicinal chemistry, showing diverse biological and pharmacological properties among which neuro-protective activities and multiple enzyme inhibition, including mitochondrial enzyme systems, stand out. The evaluation of monoamine oxidase B (MAO-B) inhibitors has aroused considerable interest as therapeutic agents for neurodegenerative diseases such as Parkinson’s. Of the fourteen chalcocumarins evaluated here against MAO-B, ChC4 showed the strongest activity in vitro, with IC50 = 0.76 ± 0.08 µM. Computational docking, molecular dynamics and MM/GBSA studies, confirm that ChC4 binds very stably to the active rMAO-B site, explaining the experimental inhibition data. © 2021 by the authors. Licensee MDPI, Basel, Switzerland.enChalcocoumarinIn silico studiesMAO-BMolecular dynamicsNeurodegenerative diseasesArtículoAtribución 4.0 Internacional (CC BY 4.0)10.3390/molecules26092430