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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 

3D-QSAR Studies of Tetraoxanes Derivatives as Antimalarial Agents Using CoMFA and CoMSIA Approaches
Taigang Liang*, Luhui Ren, Qingshan Li*
Tetraoxanes, Antimalarial activity, 3D-QSAR, CoMFA, CoMSIA
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.
1823 - 1828
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