Atom based qsar approach for the design of novel purine analogues for the inhibition of serine threonine kinases: an approach towards design of novel antiproliferative agents

Kamath, Venkatesh B and Pai, Aravinda (2018) Atom based qsar approach for the design of novel purine analogues for the inhibition of serine threonine kinases: an approach towards design of novel antiproliferative agents. Latin American Journal of Pharmacy, 37 (10). pp. 2086-2091. ISSN 0326 2383

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Abstract

A robust and reliable 3D QSAR model which is pharmacophore based has been developed in the present study, based on reported sequence of purine analogues for the inhibition of serine threonine class of cancer drug target. The present model showed statistical significance with regression coefficient value of r2 = 0.98 and cross validation coefficient values of q2 = 0.7725. The model was validated by allocating the compounds under two sets, namely, test and training set. The latter was made use to build model of QSAR whereas, the test was to endorse the QSAR model that was developed. Also the model showed a huge F value 654.7 and Pearson coefficient value of 0.8812, suggesting the accuracy of the model. The developed model could be utilized to develop selective inhibitors which are also novel, for serine threonine class of cancer drug targets.

Item Type: Article
Uncontrolled Keywords: CDK; pharmacophore; QSAR; serine.
Subjects: Pharmacy > MCOPS Manipal > Pharmaceutical Biotechnology
Pharmacy > MCOPS Manipal > Pharmaceutical Chemistry
Depositing User: KMC Library
Date Deposited: 16 Oct 2018 08:20
Last Modified: 16 Oct 2018 08:20
URI: http://eprints.manipal.edu/id/eprint/152149

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