ONIOM calculations on serotonin degradation by monoamine oxidase B: insight into the oxidation mechanism and covalent reversible inhibition

2016 ◽  
Vol 14 (39) ◽  
pp. 9239-9252 ◽  
Author(s):  
Kubra Cakir ◽  
Safiye Sag Erdem ◽  
Vildan Enisoglu Atalay
Keyword(s):  
Monoamine Oxidase ◽  
Oxidation Mechanism ◽  
Monoamine Oxidase B ◽  
Reversible Inhibition ◽  
Covalent Inhibition ◽  
Hybrid Mechanism ◽  
Reversible Covalent ◽  
Insight Into ◽  
Oniom Calculations

We propose a hybrid mechanism for MAO where the formation of FAD-N5-ylide causes a reversible covalent inhibition, which can be modulated for designing superior therapeutics.

scholarly journals Chasing ChEs-MAO B Multi-Targeting 4-Aminomethyl-7-Benzyloxy-2H-Chromen-2-ones

Molecules ◽  
2019 ◽  
Vol 24 (24) ◽  
pp. 4507 ◽  
Author(s):  
Mariagrazia Rullo ◽  
Marco Catto ◽  
Antonio Carrieri ◽  
Modesto de Candia ◽  
Cosimo Damiano Altomare ◽  
...  
Keyword(s):  
Monoamine Oxidase ◽  
Single Point ◽  
Monoamine Oxidase B ◽  
In Vitro Screening ◽  
Binding Modes ◽  
Kinetics Analysis ◽  
Docking Simulations ◽  
Mao B ◽  
Insight Into

A series of 4-aminomethyl-7-benzyloxy-2H-chromen-2-ones was investigated with the aim of identifying multiple inhibitors of cholinesterases (acetyl- and butyryl-, AChE and BChE) and monoamine oxidase B (MAO B) as potential anti-Alzheimer molecules. Starting from a previously reported potent MAO B inhibitor (3), we studied single-point modifications at the benzyloxy or at the basic moiety. The in vitro screening highlighted triple-acting compounds (6, 8, 9, 16, 20) showing nanomolar and selective MAO B inhibition along with IC50 against ChEs at the low micromolar level. Enzyme kinetics analysis toward AChE and docking simulations on the target enzymes were run in order to get insight into the mechanism of action and plausible binding modes.

Insight into the Functional and Structural Properties of 3-Arylcoumarin as an Interesting Scaffold in Monoamine Oxidase B Inhibition

ChemMedChem ◽  
2014 ◽  
Vol 9 (7) ◽  
pp. 1488-1500 ◽  
Author(s):  
Maria João Matos ◽  
Santiago Vilar ◽  
Verónica García-Morales ◽  
Nicholas P. Tatonetti ◽  
Eugenio Uriarte ◽  
...  
Keyword(s):  
Monoamine Oxidase ◽  
Structural Properties ◽  
Monoamine Oxidase B ◽  
Insight Into

Ligand-Based Virtual Screening Using Tailored Ensembles: A Prioritization Tool for Dual A2A Adenosine Receptor Antagonists / Monoamine Oxidase B Inhibitors

2016 ◽  
Vol 22 (21) ◽  
pp. 3082-3096 ◽  
Author(s):  
Aliuska Morales Helguera ◽  
Yunierkis Perez-Castillo ◽  
M. Natália D.S. Cordeiro ◽  
Eduardo Tejera ◽  
César Paz-y-Miño ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Monoamine Oxidase ◽  
Adenosine Receptor ◽  
Monoamine Oxidase B ◽  
Receptor Antagonists ◽  
A2a Adenosine Receptor
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