Document Detail


Knowledge based identification of MAO-B selective inhibitors using pharmacophore and structure based virtual screening models.
MedLine Citation:
PMID:  19321235     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
Monoamine Oxidase B interaction with known ligands was investigated using combined pharmacophore and structure based modeling approach. The docking results suggested that the pharmacophore and docking models are in good agreement and are used to identify the selective MAO-B inhibitors. The best model, Hypo2 consists of three pharmacophore features, i.e., one hydrogen bond acceptor, one hydrogen bond donor and one ring aromatic. The Hypo2 model was used to screen an in-house database of 80,000 molecules and have resulted in 5500 compounds. Docking studies were performed, subsequently, on the cluster representatives of 530 hits from 5500 compounds. Based on the structural novelty and selectivity index, we have suggested 15 selective MAO-B inhibitors for further synthesis and pharmacological screening.
Authors:
Kiran Boppana; P K Dubey; Sarma A R P Jagarlapudi; S Vadivelan; G Rambabu
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Publication Detail:
Type:  Journal Article     Date:  2009-03-11
Journal Detail:
Title:  European journal of medicinal chemistry     Volume:  44     ISSN:  1768-3254     ISO Abbreviation:  Eur J Med Chem     Publication Date:  2009 Sep 
Date Detail:
Created Date:  2009-07-20     Completed Date:  2009-10-14     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0420510     Medline TA:  Eur J Med Chem     Country:  France    
Other Details:
Languages:  eng     Pagination:  3584-90     Citation Subset:  IM    
Affiliation:
GVK Biosciences Pvt. Ltd., S-1, Phase-1, T.I.E., Balanagar, Hyderabad 500 037, Andhra Pradesh, India. kiran@gvkbio.com
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MeSH Terms
Descriptor/Qualifier:
Catalytic Domain
Drug Design
Humans
Models, Molecular
Molecular Structure
Monoamine Oxidase / chemistry*,  metabolism*
Monoamine Oxidase Inhibitors / chemistry*,  metabolism*
Protein Binding
Structure-Activity Relationship
Chemical
Reg. No./Substance:
0/Monoamine Oxidase Inhibitors; EC 1.4.3.4/Monoamine Oxidase

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