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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 34, Number 6
BKCSDE 34(6)
June 20, 2013

Title	3D-QSAR Studies of Tetraoxanes Derivatives as Antimalarial Agents Using CoMFA and CoMSIA Approaches
Author	Taigang Liang, Luhui Ren, Qingshan Li
Keywords	Tetraoxanes, Antimalarial activity, 3D-QSAR, CoMFA, CoMSIA
Abstract	Tetraoxanes (1,2,4,5-tetraoxanes) have been reported to exhibit potent antimalarial activity. In the present study, the three dimensional-quantitative structure activity relationship (3D-QSAR) studies were performed on a series of tetraoxanes derivatives using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) techniques. The best predictive CoMFA model with atom fit alignment resulted in cross-validated coefficient (q2) value of 0.719, non-cross-validated coefficient (r2) value of 0.855 with standard error of estimate (SEE) 0.335. Similarly, the best predictive CoMSIA model was derived with q2 of 0.739, r2 of 0.847 and SEE of 0.344. The generated models were externally validated using test sets. The final QSAR models as well as the information gathered from 3D contour maps should be useful for the design of novel tetraoxanes having improved antimalarial activity.
Page	1823 - 1828
Full Text	PDF

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