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Discovery of Potential Integrin VLA-4 Antagonists Using Pharmacophore Modeling, Virtual Screening and Molecular Docking Studies.
MedLine Citation:
PMID:  21507205     Owner:  NLM     Status:  Publisher    
Very late antigen-4 (VLA-4) is an integrin protein and its antagonists are useful as anti-inflammatory drugs. The aim of this study is to discover novel virtual lead compounds to use them in designing potent VLA-4 antagonists. A best pharmacophore model was generated with correlation coefficient of 0.935, large cost difference of 114.078, comprising two hydrogen bond acceptors and three hydrophobic features. It was further validated and used in database screening for potential VLA-4 antagonists. A homology model of VLA-4 was built and employed in molecular docking of screened hit compounds. Finally two compounds were identified as potential virtual leads to be deployed in the designing of novel potent VLA-4 antagonists.
Sundarapandian Thangapandian; Shalini John; Sugunadevi Sakkiah; Keun Woo Lee
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2011-4-20
Journal Detail:
Title:  Chemical biology & drug design     Volume:  -     ISSN:  1747-0285     ISO Abbreviation:  -     Publication Date:  2011 Apr 
Date Detail:
Created Date:  2011-4-21     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101262549     Medline TA:  Chem Biol Drug Des     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Copyright Information:
© 2011 John Wiley & Sons A/S.
Department of Biochemistry and Division of Applied Life Science (BK21 Program), Environmental Biotechnology National Core Research Center (EB-NCRC), Gyeongsang National University (GNU), 900 Gazwa-dong, Jinju 660-701. Republic of Korea.
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