Octanol-water Partition Coefficients Determination and QSPR Study of Some 3-hydroxy Pyridine-4-one Derivatives

(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
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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