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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 32, Number 12
BKCSDE 32(12)
December 20, 2011 

4D-QSAR Study of p56lck Protein Tyrosine Kinase Inhibitory Activity of Flavonoid Derivatives Using MCET Method
Hayriye Y lmaz*, Yahya Güzel, Zulbiye Önal, Gökçe Alt parmak, Safak Ozhan Kocakaya
Drug design, 4D-QSAR, Flavonoid, ETM, Protein tyrosine kinase
A four dimensional quantitative structure activity relationship analysis was applied to a series of 50 flavonoid inhibitors of p56lck protein tyrosine kinase by the molecular comparative electron topological method. It was found that the -log (IC50) values of the compounds were highly dependent on the topology, size and electrostatic character of the substituents at seven positions of the flavonoid scaffold in this study. Depending on the negative or positive charge of the groups correctly embedded in these substituents, three-dimensional bio-structure to increase or decrease -log (IC50) values in the training set of 39 compounds was predicted. The test set of 11 compounds was used to evaluate the predictivity of the model. To generate 4D-QSAR model, the defined function groups and pharmacophore used as topological descriptors in the calculation of activity were of sufficient statistical quality (R2 = 0.72 and Q2 = 0.69). Ligand docking approach by using Dock 6.0. These compounds include many flavonoid analogs, They were docked onto human families of p56lck PTKs retrieved from the Protein Data Bank, 1lkl.pdb.
4352 - 4360
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