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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 28, Number 2
BKCSDE 28(2)
February 20, 2007 

 
Title
P56 LCK Inhibitor Identification by Pharmacophore Modelling and Molecular Docking
Author
Nagakumar Bharatham, Kavitha Bharatham, Keun Woo Lee*
Keywords
P56 LCK, Protein tyrosine kinase (PTKs), CATALYST pharmacophore hypothesis, Molecular docking, Lipinski’s rules
Abstract
Pharmacophore models for lymphocyte-specific protein tyrosine kinase (P56 LCK) were developed using CATALYST HypoGen with a training set comprising of 25 different P56 LCK inhibitors. The best quantitative pharmacophore hypothesis comprises of one hydrogen bond acceptor, one hydrogen bond donor, one hydrophobic aliphatic and one ring aromatic features with correlation coefficient of 0.941, root mean square deviation (RMSD) of 0.933 and cost difference (null cost-total cost) of 66.23. The pharmacophore model was validated by two methods and the validated model was further used to search databases for new compounds with good estimated LCK inhibitory activity. These compounds were evaluated for their binding properties at the active site by molecular docking studies using GOLD software. The compounds with good estimated activity and docking scores were evaluated for physiological properties based on Lipinski’s rules. Finally 68 compounds satisfied all the properties required to be a successful inhibitor candidate.
Page
200 - 206
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