Issue February 2008
Volume 25No. 4 (p 327-452) February 2008 ISSN 0739-110 Molecular Dynamics, Flexible Docking, Virtual Screening, ADMET Predictions, and Molecular Interaction Field Studies to Design Novel Potential MAO-B Inhibitors (p. 347-356)Monoamine oxidase is a flavoenzyme bound to the mitochondrial outer membranes of the cells, which is responsible for the oxidative deamination of neurotransmitter and dietary amines. It has two distinct isozymic forms, designated MAO-A and MAO-B, each displaying different substrate and inhibitor specificities. They are the well-known targets for antidepressant, Parkinson?s disease, and neuroprotective drugs. Elucidation of the x-ray crystallographic structure of MAO-B has opened the way for the molecular modeling studies. In this work we have used molecular modeling, density functional theory with correlation, virtual screening, flexible docking, molecular dynamics, ADMET predictions, and molecular interaction field studies in order to design new molecules with potential higher selectivity and enzymatic inhibitory activity over MAO-B.
Glaucia H. Braun1 1Departamento de Ciencias Farmaceuticas Subscription is more cost effective than purchasing PDFs on-the-fly. Click here for details. |
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