(2018) Octanol-water Partition Coefficients Determination and QSPR Study of Some 3-hydroxy Pyridine-4-one Derivatives. Journal of Pharmaceutical Research International. ISSN 2456-9119
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Abstract
The partition coefficients (Kpart, in octanol/water system) of a range of bidentate ligands containing the 3-hydroxy pyridine-4-one moiety were determined using shake flask. These derivatives were subjected to quantitative structure-property relationships (QSPR) analysis. A collection of chemometrics methods, including partial least squares combined with the genetic algorithm as variable selection method (GA-PLS), factor analysis-based multiple linear regression (FA-MLR) and principal component regression (PCR) were employed to make connections between structural parameters and logp (o/w). The results revealed the significant role of constitutional parameters in the partition coefficient of the studied compounds. The most significant QSAR model, obtained by GA-PLS, could explain and predict 96 and 91 of variances in the logp(o/w), data.
Item Type: | Article |
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Keywords: | partition coefficient 3-hydroxypyridine-4-one qspr log p genetic algorithms feature-selection qsar pls descriptors prediction |
Divisions: | Faculty of Pharmacy and Pharmaceutical Sciences > گروه شیمی دارویی |
Journal or Publication Title: | Journal of Pharmaceutical Research International |
Journal Index: | ISI |
Volume: | 22 |
Number: | 4 |
Identification Number: | Unsp 41142 10.9734/Jpri/2018/41142 |
ISSN: | 2456-9119 |
Depositing User: | Zahra Otroj |
URI: | http://eprints.mui.ac.ir/id/eprint/9813 |
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