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

被引：7

作者：

Sabet, R. ^{[1
]}

Fassihi, A. ^{[1
]}

Saghaie, L. ^{[2
]}

机构：

[1] Shiraz Univ Med Sci, Sch Pharm, Dept Med Chem, Shiraz, Iran

[2] Isfahan Univ Med Sci, Sch Pharm & Pharmaceut Sci, Dept Med Chem, Esfahan, Iran

来源：

JOURNAL OF PHARMACEUTICAL RESEARCH INTERNATIONAL | 2018年 / 22卷 / 04期

关键词：

Partition coefficient; 3-Hydroxypyridine-4-one; QSPR; Log P;

D O I：

10.9734/JPRI/2018/41142

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

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.

引用

页数：15

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