Recognition of trans and gauche phenylethylamine conformers in the active site of human monoamine oxidase B: A MD-simulation and DFT studies

2018 ◽  
Vol 1127 ◽  
pp. 44-51 ◽  
Author(s):  
Subrata Dasgupta ◽  
Soumita Mukherjee ◽  
Bishnu P. Mukhopadhyay
Keyword(s):  
Monoamine Oxidase ◽  
Active Site ◽  
Md Simulation ◽  
Monoamine Oxidase B ◽  
Dft Studies

scholarly journals Why does the Y326I mutant of monoamine oxidase B decompose an endogenous amphetamine at a slower rate than the wild type enzyme? Reaction step elucidated by multiscale molecular simulations

2018 ◽  
Vol 20 (6) ◽  
pp. 4181-4188 ◽  
Author(s):  
Domen Pregeljc ◽  
Urška Jug ◽  
Janez Mavri ◽  
Jernej Stare
Keyword(s):  
Monoamine Oxidase ◽  
Active Site ◽  
Molecular Simulations ◽  
Enzyme Reaction ◽  
Monoamine Oxidase B ◽  
Wild Type ◽  
Reaction Step ◽  
Wild Type Enzyme ◽  
Mao B

Mutated MAO B enzyme decomposes phenylethylamine at slower rate due to changed interactions in the active site.

scholarly journals Computational Study of the pKa Values of Potential Catalytic Residues in the Active Site of Monoamine Oxidase B

2012 ◽  
Vol 8 (10) ◽  
pp. 3864-3870 ◽  
Author(s):  
Rok Borštnar ◽  
Matej Repič ◽  
Shina Caroline Lynn Kamerlin ◽  
Robert Vianello ◽  
Janez Mavri
Keyword(s):  
Monoamine Oxidase ◽  
Active Site ◽  
Computational Study ◽  
Monoamine Oxidase B ◽  
Pka Values ◽  
Catalytic Residues

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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