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QSAR modeling on Quinazolinonyl Pyrazolines and Quinazolinoyl Isoxazolines as Anticonvulsant Agents


Maninder Minu and Deepti Singh

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.



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