3D QSAR STUDIES ON PYRROLOPYRIMIDINES AS SELECTIVE P-GLYCOPROTEIN ANTAGONIST


Vipin Kumar, Poonam Taya, Neetu .

Abstract


Objective: The present study is wrought to design the 3D QSAR models on pyrrolopyrimidines as p-glycoprotein inhibitors for the treatment of a wide variety of diseases.

Methods: A dataset comprising of 33 pyrrolopyrimidine derivatives have been divided into training set and test set. A three dimensional pharmacophore hypotheses were built from training set (24 compounds) using hydrogen bond acceptor, hydrophobic and aromatic features.

Results: The proposed model possesses high value of regression coefficient (0.9334) and was validated by using test set predictions. The squared predictive correlation coefficient of 0.985 was observed between experimental and predicted activity values of test set molecules.

Conclusion: The nature of fitness and the distance between pharmacophoric features explain the inhibitory activity of pyrollopyrimidines. The proposed pharmacophoric models possess as potential for the design of novel p-glycoprotein inhibitors.


Keywords


P-glycoprotein, MDR, 3D-QSAR, Pharmacophore hypothesis, Regression coefficient, Squared predictive correlation coefficient.

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About this article

Title

3D QSAR STUDIES ON PYRROLOPYRIMIDINES AS SELECTIVE P-GLYCOPROTEIN ANTAGONIST

Keywords

P-glycoprotein, MDR, 3D-QSAR, Pharmacophore hypothesis, Regression coefficient, Squared predictive correlation coefficient.

Date

01-09-2014

Additional Links

Manuscript Submission

Journal

International Journal of Pharmacy and Pharmaceutical Sciences
Vol 6, Issue 8, 2014 Page: 232-239

Online ISSN

0975-1491

Statistics

239 Views | 48 Downloads

Authors & Affiliations

Vipin Kumar
Institute of Pharmaceutical Sciences, Kurukshetra University, Kurukshetra 136119, India.
India

Poonam Taya
Institute of Pharmaceutical Sciences, Kurukshetra University, Kurukshetra 136119, India.
India

Neetu .
Institute of Pharmaceutical Sciences, Kurukshetra University, Kurukshetra 136119, India.
India


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