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RP-HPTLC Retention Data in Correlation with the In-silico ADME Properties of a Series of s-triazine Derivatives.

Jevrić LR, Podunavac-Kuzmanović SO, Švarc-Gajić JV, Kovačević SZ, Jovanović BŽ - Iran J Pharm Res (2014)

Bottom Line: Also, in order to confirm similarities/dissimilarities between series of examined compounds, principal component analysis (PCA) based on calculated ADME properties was conducted.The R M (0) values of the s-triazine derivatives have been recommended for description and evaluation of pharmacokinetic properties.According to results of this study, the synthesized s-triazine derivatives meet pharmacokinetic criteria of preselection for drug candidates.

View Article: PubMed Central - PubMed

Affiliation: Department of Applied and Engineering Chemistry, Faculty of Technology, University of Novi Sad, Serbia.

ABSTRACT
The properties relevant to pharmacokinetics and pharmacodynamics of four series of synthesized s-triazine derivatives have been studied by Quantitative structure-retention relationship (QSRR) approach. The chromatographic behavior of these compounds was investigated by using reversed-phase high performance thin-layer chromatography (RP-HPTLC). Chromatographic retention (R M (0)) was correlated with selected physicochemical parameters relevant to pharmacokinetics, i.e. ADME (absorption, distribution, metabolism and excretion). In addition, the ability to act as kinase inhibitors and protease inhibitors was predicted for all investigated triazine classes. Also, in order to confirm similarities/dissimilarities between series of examined compounds, principal component analysis (PCA) based on calculated ADME properties was conducted. The R M (0) values of the s-triazine derivatives have been recommended for description and evaluation of pharmacokinetic properties. According to results of this study, the synthesized s-triazine derivatives meet pharmacokinetic criteria of preselection for drug candidates.

No MeSH data available.


Score values of the examined molecules for the first two PCs
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Figure 2: Score values of the examined molecules for the first two PCs

Mentions: Score values for PC1 and PC2 are shown in Figure 1. and the mutual projections of the loading vectors in Figure 2. The loading graph reveals that significant negative influence on the PC1 have NRL, KI, PI, GPCR, EI and Caco-2 parameters. PPB, SP and MDCK have positive influence on the PC1. The most positive impact on the PC2 has BBB parameter, while ICM, HIA and MDCK parameters express negative impact on the PC2. Mentioned ADME properties are responsible for distribution of molecules on score plot that shows four well-separated groups of studied compounds. On the basis of presented PCA results it can be concluded that groups of examined molecules on the score plot are equal to the groups shown in Table 1 which are based on the molecular structure and substituents present in the examined compounds.


RP-HPTLC Retention Data in Correlation with the In-silico ADME Properties of a Series of s-triazine Derivatives.

Jevrić LR, Podunavac-Kuzmanović SO, Švarc-Gajić JV, Kovačević SZ, Jovanović BŽ - Iran J Pharm Res (2014)

Score values of the examined molecules for the first two PCs
© Copyright Policy
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4232785&req=5

Figure 2: Score values of the examined molecules for the first two PCs
Mentions: Score values for PC1 and PC2 are shown in Figure 1. and the mutual projections of the loading vectors in Figure 2. The loading graph reveals that significant negative influence on the PC1 have NRL, KI, PI, GPCR, EI and Caco-2 parameters. PPB, SP and MDCK have positive influence on the PC1. The most positive impact on the PC2 has BBB parameter, while ICM, HIA and MDCK parameters express negative impact on the PC2. Mentioned ADME properties are responsible for distribution of molecules on score plot that shows four well-separated groups of studied compounds. On the basis of presented PCA results it can be concluded that groups of examined molecules on the score plot are equal to the groups shown in Table 1 which are based on the molecular structure and substituents present in the examined compounds.

Bottom Line: Also, in order to confirm similarities/dissimilarities between series of examined compounds, principal component analysis (PCA) based on calculated ADME properties was conducted.The R M (0) values of the s-triazine derivatives have been recommended for description and evaluation of pharmacokinetic properties.According to results of this study, the synthesized s-triazine derivatives meet pharmacokinetic criteria of preselection for drug candidates.

View Article: PubMed Central - PubMed

Affiliation: Department of Applied and Engineering Chemistry, Faculty of Technology, University of Novi Sad, Serbia.

ABSTRACT
The properties relevant to pharmacokinetics and pharmacodynamics of four series of synthesized s-triazine derivatives have been studied by Quantitative structure-retention relationship (QSRR) approach. The chromatographic behavior of these compounds was investigated by using reversed-phase high performance thin-layer chromatography (RP-HPTLC). Chromatographic retention (R M (0)) was correlated with selected physicochemical parameters relevant to pharmacokinetics, i.e. ADME (absorption, distribution, metabolism and excretion). In addition, the ability to act as kinase inhibitors and protease inhibitors was predicted for all investigated triazine classes. Also, in order to confirm similarities/dissimilarities between series of examined compounds, principal component analysis (PCA) based on calculated ADME properties was conducted. The R M (0) values of the s-triazine derivatives have been recommended for description and evaluation of pharmacokinetic properties. According to results of this study, the synthesized s-triazine derivatives meet pharmacokinetic criteria of preselection for drug candidates.

No MeSH data available.