dc.creatorBRAUN, Glaucia H.
dc.creatorJORGE, Daniel M. M.
dc.creatorRAMOS, Henrique P.
dc.creatorALVES, Raquel M.
dc.creatorSILVA, Vinicius B. da
dc.creatorGIULIATTI, Silvana
dc.creatorSAMPAIO, Suley Vilela
dc.creatorTAFT, Carlton A.
dc.creatorSILVA, Carlos H. T. P.
dc.date.accessioned2012-10-19T03:47:53Z
dc.date.accessioned2018-07-04T14:59:18Z
dc.date.available2012-10-19T03:47:53Z
dc.date.available2018-07-04T14:59:18Z
dc.date.created2012-10-19T03:47:53Z
dc.date.issued2008
dc.identifierJOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, v.25, n.4, p.347-355, 2008
dc.identifier0739-1102
dc.identifierhttp://producao.usp.br/handle/BDPI/20429
dc.identifierhttp://apps.isiknowledge.com/InboundService.do?Func=Frame&product=WOS&action=retrieve&SrcApp=EndNote&UT=000252488300003&Init=Yes&SrcAuth=ResearchSoft&mode=FullRecord
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1617212
dc.description.abstractMonoamine 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.
dc.languageeng
dc.publisherADENINE PRESS
dc.relationJournal of Biomolecular Structure & Dynamics
dc.rightsCopyright ADENINE PRESS
dc.rightsclosedAccess
dc.titleMolecular dynamics, flexible docking, virtual screening, ADMET predictions, and molecular interaction field studies to design novel potential MAO-B inhibitors
dc.typeArtículos de revistas


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