Hansch analysis of novel pyrimidine derivatives as highly potent and specific COX-2 inhibitors

A QSAR study on novel Pyrimidine derivatives as specific COX-2 inhibitory agents was performed with 69 (59 training + 10 test) compounds. Molecular modeling studies were performed using chemoffice 6.0 supplied by cambridgesoft. The sketched structures were subjected to energy minimization and the lo...

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Bibliographic Details
Published in:Medicinal chemistry research 2012-05, Vol.21 (5), p.672-680
Main Authors: Khare, Ashish, Trivedi, Shashank, Rajak, H., Pawar, R. S., Patil, U. K., Singour, P. K.
Format: Article
Language:English
Subjects:
Biochemistry
Biomedical and Life Sciences
Biomedicine
Cell Biology
Original Research
Pharmacology/Toxicology
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Summary:A QSAR study on novel Pyrimidine derivatives as specific COX-2 inhibitory agents was performed with 69 (59 training + 10 test) compounds. Molecular modeling studies were performed using chemoffice 6.0 supplied by cambridgesoft. The sketched structures were subjected to energy minimization and the lowest energy structure was used to calculate the physiochemical properties. The regression analysis was carried out using a computer program called SYSTAT 10.2. The best models were selected from the various statistically significant equations. The study revealed that the hydrogen bond donar groups at position-4 enhances the activity, electron with-drawing groups at position-2 reduces the activity, electron donating groups at position-6 enhances the activity. The analysis resulted in QSAR equation, which suggests that, n  = 59, r  = 0.957, r 2  = 0.915, adjusted squared multiple R  = 0.901, Standard error of estimate(s) = 0.294 & validated r 2 ( q 2 ) = 0.642. This study can help in rational drug design and synthesis of new selective cyclooxygenase-2 inhibitor with predetermined affinity.
ISSN:1054-2523
1554-8120
DOI:10.1007/s00044-011-9566-8