Coumarin-chalcone hybrids as inhibitors of MAO-B: Biological activity and in silico studies
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Fecha
2021-04
Profesor/a Guía
Facultad/escuela
Idioma
en
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Editor
MDPI
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Licencia CC
Atribución 4.0 Internacional (CC BY 4.0)
Licencia CC
https://creativecommons.org/licenses/by/4.0/deed.es
Resumen
Fourteen 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.
Notas
Indexación: Scopus
Palabras clave
Chalcocoumarin, In silico studies, MAO-B, Molecular dynamics, Neurodegenerative diseases
Citación
Molecules Volume 26, Issue 922 April 2021 Article number 2430
DOI
10.3390/molecules26092430