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|Title:||Quantitative structure activity relationship analysis of bisbenzofuran cations as antimalarial agents employing multivariate statistical approach|
|Abstract:||QSAR study has been conducted on 43-bisbenzofuran derivatives with antimalarial activity using multiple linear regression (MLR) and partial least squares (PLS) methods. Satisfactory statistical values of r = 0.906698, r<sup>2</sup> = 0.822101, r<sup>2</sup>cv = 0.782742 F = 32.3483 and S = 0.341014 have been obtained by MLR and a comparable r<sup>2</sup>cv 0.78683 and statistical significance values of 0.9869 have been obtained by PLS. The comparable results of MLR and PLS methods has led to the soundness and high predictability of the model. Out of various descriptors calculated, descriptors which result in a statistically significant model are dipole moment X component (whole molecule), lipole X component (subst. 1), Kier chiV4 (path) index (subst. 1) and Ipso-Atom E-state index (subst. 2). All the parameters retrieved indicate the importance of hydrophobic, electrostatic, steric and topological parameters. In addition to QSAR analysis druggability of the series has been checked by employing Lipinski’s rule of five and it is found that only one compound violated this rule indicating the tremendous potential of bisbenzofuran compounds.|
|Appears in Collections:||IJC-B Vol.51B(04) [April 2012]|
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