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dc.contributor.authorMellado M.
dc.contributor.authorMella J.
dc.contributor.authorGonzález C.
dc.contributor.authorViña D.
dc.contributor.authorUriarte E.
dc.contributor.authorMatos M.J.
dc.date.accessioned2020-09-02T22:22:53Z
dc.date.available2020-09-02T22:22:53Z
dc.date.issued2020
dc.identifier10.1016/j.bioorg.2020.103964
dc.identifier.citation101, , -
dc.identifier.issn00452068
dc.identifier.urihttps://hdl.handle.net/20.500.12728/5286
dc.descriptionMonoamine oxidase B inhibitory activity is closely regulated by the interaction of the small molecules with the enzyme. It is therefore desirable to use theoretical approaches to design rational methods to develop new molecules to modulate specific interactions with the protein. Here, we report such methods, and we illustrate their successful implementation by studying six synthetized 3-arylcoumarins (71–76) based on them. Monoamine oxidase B inhibition is essential to maintain the balance of dopamine, and one of its major functions is to combat dopamine degradation, a phenomenon linked to Parkinson's disease. In this work, we study small-molecule inhibitors based on the 3-arylcoumarin scaffold and their monoamine oxidase B selective inhibition. We show that 3D-QSAR models, in particular CoMFA and CoMSIA, and molecular docking approaches, enhance the probability to find new interesting inhibitors, avoiding very costly and time-consuming synthesis and biological evaluations. © 2020 Elsevier Inc.
dc.language.isoen
dc.publisherAcademic Press Inc.
dc.subject3-Arylcoumarins
dc.subject3D-QSAR models
dc.subjectDrug design
dc.subjectMolecular docking
dc.subjectMonoamine oxidase B inhibitors
dc.subject3 ( 2',4' dimethoxyphenyl) 6 methylcoumarin
dc.subject3 ( 3',4' dihydroxyphenyl) 6 methylcoumarin
dc.subject3 ( 3',4' dimethoxyphenyl) 6 methylcoumarin
dc.subject3 ( 3',5' dimethoxyphenyl) 8 methylcoumarin
dc.subject3 ( 5' bromo 2',4' dimethoxyphenyl) 6 methylcoumarin
dc.subject3 arylcoumarin derivative
dc.subject8 ethoxy 3 ( 3',4' dimethoxyphenyl)coumarin
dc.subject8 ethoxy 3 ( 3',4',5' trimethoxyphenyl)coumarin
dc.subject8 methoxy 3 ( 3 tolyl)coumarin
dc.subjectamine oxidase (flavin containing) isoenzyme B
dc.subjectcoumarin derivative
dc.subjectdopamine
dc.subjectmonoamine oxidase B inhibitor
dc.subjectmonoamine oxidase inhibitor
dc.subjectunclassified drug
dc.subjectanimal cell
dc.subjectArticle
dc.subjectbiological activity
dc.subjectcomparative molecular field analysis
dc.subjectcomparative molecular similarity indices analysis
dc.subjectdrug design
dc.subjectdrug potency
dc.subjectdrug selectivity
dc.subjectdrug synthesis
dc.subjectenzyme inhibition
dc.subjectIC50
dc.subjectmolecular docking
dc.subjectnonhuman
dc.subjectParkinson disease
dc.subjectpriority journal
dc.subjectprobability
dc.subjectprotein database
dc.subjectprotein degradation
dc.subjectprotein function
dc.subjectthree dimensional quantitative structure activity relationship
dc.title3-Arylcoumarins as highly potent and selective monoamine oxidase B inhibitors: Which chemical features matter?
dc.typeArticle


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