Journal of Advanced Pharmacy Education & Research
 
 
Year : 2014   |  Volume : 4   |  Issue : 1   |  Page : 59-65  

QSAR modeling on Quinazolinonyl Pyrazolines and Quinazolinoyl Isoxazolines as Anticonvulsant Agents

Maninder Minu and Deepti Singh

Correspondence Address:Chemistry Department, Faculty of Science, Dayalbagh Educational Institute, Dayalbagh, Agra-282110

Source of Support: None, Conflict of Interest: None


DOI: 10.4103/2231-4040.197331

Abstract  

Two dimensional (2D) quantitative structure activity relationship (QSAR) analyses have been performed on a series of known quinazolinonyl derivatives as anticonvulsant agents. This study was performed on compounds having quinazolinonyl ring substituted at position 3 with pyrazoline and isoxazoline moieties to find out the structural requirements for anticonvulsant activity. Principal component regression, combined with stepwise forward-backward variable selection method resulted with r2 , q2 and pred_r2 values of 0.6109, 0.5487 and 0.6188, respectively. The validation of models was performed through the leave-one-out cross technique in conjunction with external validation. The results thus obtained may provide useful substitution patterns on the quinazolinonyl skeleton and may also help to design more potent compounds.

Keywords: QSAR, Principal component regression, quinazolinonyl pyrazolines, quinazolinonyl isoxazolines , MMFF

How to cite this article:
: Maninder Minu* and Deepti Singh;

Introduction   Top

Materials and methods   Top

Results Discussion   Top

Conclusion   Top

Acknowledgement   Top

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