NDLI: Structure-based design and analysis of MAO-B inhibitors for Parkinson's disease: using in silico approaches.

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Structure-based design and analysis of MAO-B inhibitors for Parkinson's disease: using in silico approaches.

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Structure-based design and analysis of MAO-B inhibitors for Parkinson's disease: using in silico approaches.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Kare, Pavan Bhat, Jyotsna Sobhia, M. Elizabeth
Description	Country affiliation: India Author Affiliation: Kare P ( Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research, Sector 67, SAS Nagar Mohali 160062, Punjab, India.)
Abstract	Parkinson's disease (PD) is a degenerative disorder of the CNS, characterized by cerebral depletion of dopamine (DA), hence one of the approaches to delay the depletion of DA is to inhibit its oxidative deamination. Monoamine oxidases (MAO) carry out the oxidative deamination of monoamines like DA. These are intracellular enzymes, located on the outer mitochondrial membrane. MAO-A and MAO-B are the two subtypes of which MAO-B is the most predominant enzyme and is commonly found in the brain. Inhibition of the MAO-B enzyme boosts the effect of both endogenous and exogenous DA. In this study, we have carried out crystal structure analysis and structure-based design of MAO-B inhibitors. We also performed molecular dynamics, flexible docking, induced-fit docking and ADME prediction of the newly designed compounds.
File Format	HTM / HTML
ISSN	13811991
Issue Number	1
Volume Number	17
e-ISSN	1573501X
Journal	Molecular Diversity
Language	English
Publisher	Springer
Publisher Date	2013-02-01
Publisher Place	Netherlands
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Discipline Molecular Biology Monoamine Oxidase Inhibitors Monoamine Oxidase Parkinson Disease Drug Therapy Brain Enzymology Metabolism Drug Design Molecular Docking Simulation Molecular Dynamics Simulation Chemistry Ultrastructure Chemical Synthesis Pharmacology Neuroprotective Agents Journal Article Research Support, Non-u.s. Gov't
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Medicine Drug Discovery Molecular Biology Physical and Theoretical Chemistry Information Systems Catalysis Inorganic Chemistry

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