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Quantitative Structure Activity Relationships (QSAR) study of triazole-linked chalcone and dienone hybrid compounds as antimalarial agents. | Abstract
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Abstract

Quantitative Structure Activity Relationships (QSAR) study of triazole-linked chalcone and dienone hybrid compounds as antimalarial agents.

Author(s): Surya Prakash Gupta, Neeraj Upmanyu and Gopal Garg

A QSAR study of triazole-linked chalcone and dienone hybrid compounds as antimalarial agents was performed with 38 (33 training + 5 test) compounds. Molecular modeling studies were performed using chemoffice 6.0 supplied by cambridgesoft. The structures were drawn using chemdraw and were converted to 3D. Energy was minimized and the lowest energy structure was used to calculate the properties. The regression analysis was carried out using a computer program called VALSTAT. The best models were selected from the various statistically significant equations. The analysis resulted in QSAR equation, which suggests that, n=32, r=0.896, r2=0.803, adjusted squared multiple R=0.780, Standard error of estimate(s)=0.247 & validated r2(q2)=0.642.


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