|
NISCAIR ONLINE PERIODICALS REPOSITORY (NOPR) >
NISCAIR PUBLICATIONS >
Research Journals >
Indian Journal of Chemistry -Section B (IJC-B) >
IJC-B Vol.51B [2012] >
IJC-B Vol.51B(04) [April 2012] >
| Title: | Quantitative structure activity relationship analysis of bisbenzofuran cations as antimalarial agents employing multivariate statistical approach |
| Authors: | Paliwal, Sarvesh
Sharma, Jyoti
Paliwal, Shailendra |
| Keywords: | QSAR
TSAR
Antimalarial
Bisbenzofuran |
| Issue Date: | Apr-2012 |
| Publisher: | NISCAIR-CSIR, India |
| 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, r2 = 0.822101, r2cv =
0.782742 F = 32.3483 and S = 0.341014 have been obtained by MLR and a
comparable r2cv 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. |
| Page(s): | 617-630 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-0983(Online); 0376-4699(Print) |
| Source: | IJC-B Vol.51B(04) [April 2012]
|
|
