Coumarin-Chalcone Hybrids as Inhibitors of MAO-B: Biological Activity and In Silico Studies

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dc.contributor.authorMoya-Alvarado, Guillermo
dc.contributor.authorYanez, Osvaldo
dc.contributor.authorMorales, Nicole
dc.contributor.authorGonzalez-Gonzalez, Angelica
dc.contributor.authorAreche, Carlos
dc.contributor.authorNunez, Marco Tulio
dc.contributor.authorFierro, Angelica
dc.contributor.authorGarcia-Beltran, Olimpo
dc.date.accessioned2025-01-20T23:50:33Z
dc.date.available2025-01-20T23:50:33Z
dc.date.issued2021
dc.description.abstractFourteen coumarin-derived compounds modified at the C3 carbon of coumarin with an alpha,beta-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 neuroprotective 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 mu M. 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.
dc.fuente.origenWOS
dc.identifier.doi10.3390/molecules26092430
dc.identifier.eissn1420-3049
dc.identifier.urihttps://doi.org/10.3390/molecules26092430
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/94720
dc.identifier.wosidWOS:000650689500001
dc.issue.numero9
dc.language.isoen
dc.revistaMolecules
dc.rightsacceso restringido
dc.subjectchalcocoumarin
dc.subjectMAO-B
dc.subjectmolecular dynamics
dc.subjectin silico studies
dc.subjectneurodegenerative diseases
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleCoumarin-Chalcone Hybrids as Inhibitors of MAO-B: Biological Activity and In Silico Studies
dc.typeartículo
dc.volumen26
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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