Abstract
The parameters of lipophilicity for three different groups of drugs (twelve analgesics drugs, eleven cardiovascular system drugs, and thirty six compounds characterized by divergent pharmacological activity) were experimentally determined by HPLC methods as well as calculated using various computer programs (HyperChem, ACD/Labs, ChemAxon, Dragon and VCCLab). The relationships between experimental (chromatographic) parameters of lipophilicity (log k and log kw) and the chemical structure of the studied compounds, and their comparison due to their lipophilic and hydrophilic character were presented. Moreover, the experimental and calculated values of parameters of lipophilicity were correlated and compared. Finally, both these groups of parameters of lipophilicity were analyzed using PCA or FA methods for the classification of studied compounds according to their chemical structures and pharmacological activity.
Keywords: Analgesics, cardiovascular system drugs, FA, lipophilicity, molecular modeling, PCA, RP-HPLC.
Combinatorial Chemistry & High Throughput Screening
Title:The Comparison Between the Calculated and HPLC-Predicted Lipophilicity Parameters for Selected Groups of Drugs
Volume: 16 Issue: 8
Author(s): Jolanta Stasiak, Marcin Koba, Leszek Bober, Piotr Kawczak and Tomasz Baczek
Affiliation:
Keywords: Analgesics, cardiovascular system drugs, FA, lipophilicity, molecular modeling, PCA, RP-HPLC.
Abstract: The parameters of lipophilicity for three different groups of drugs (twelve analgesics drugs, eleven cardiovascular system drugs, and thirty six compounds characterized by divergent pharmacological activity) were experimentally determined by HPLC methods as well as calculated using various computer programs (HyperChem, ACD/Labs, ChemAxon, Dragon and VCCLab). The relationships between experimental (chromatographic) parameters of lipophilicity (log k and log kw) and the chemical structure of the studied compounds, and their comparison due to their lipophilic and hydrophilic character were presented. Moreover, the experimental and calculated values of parameters of lipophilicity were correlated and compared. Finally, both these groups of parameters of lipophilicity were analyzed using PCA or FA methods for the classification of studied compounds according to their chemical structures and pharmacological activity.
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Cite this article as:
Stasiak Jolanta, Koba Marcin, Bober Leszek, Kawczak Piotr and Baczek Tomasz, The Comparison Between the Calculated and HPLC-Predicted Lipophilicity Parameters for Selected Groups of Drugs, Combinatorial Chemistry & High Throughput Screening 2013; 16 (8) . https://dx.doi.org/10.2174/1386207311316080003
DOI https://dx.doi.org/10.2174/1386207311316080003 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
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