alexa 3D QSAR studies on antimalarial alkoxylated and hydroxylated chalcones by CoMFA and CoMSIA.
Medicine

Medicine

Drug Designing: Open Access

Author(s): Xue CX, Cui SY, Liu MC, Hu ZD, Fan BT

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Abstract The 3D QSAR analyses of antimalarial alkoxylated and hydroxylated chalcones were first conducted by Comparative molecular field analysis (CoMFA) and Comparative similarity indices analysis (CoMSIA) to determine the factors required for the activity of these compounds. Satisfactory results were obtained after performing a leave-one-out (LOO) cross-validation study with cross-validation q(2) and conventional r(2) values of 0.740 and 0.972 by the CoMFA model, 0.714 and 0.976 by the CoMSIA model, respectively. The results provided the tools for predicting the affinity of related compounds, and for guiding the design and synthesis of novel and more potent antimalarial agents. This article was published in Eur J Med Chem and referenced in Drug Designing: Open Access

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