Stasiak Jolanta, Koba Marcin, Bober Leszek, Kawczak Piotr, Baczek Tomasz
Department of Toxicology, Faculty of Pharmacy, Nicolaus Copernicus University, Collegium Medicum Bydgoszcz 85-089, Poland.
Comb Chem High Throughput Screen. 2013 Sep;16(8):603-17. doi: 10.2174/1386207311316080003.
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.
通过高效液相色谱法实验测定了三组不同药物（十二种镇痛药、十一种心血管系统药物以及三十六种具有不同药理活性的化合物）的亲脂性参数，并使用各种计算机程序（HyperChem、ACD/Labs、ChemAxon、Dragon和VCCLab）进行了计算。给出了亲脂性的实验（色谱）参数（log k和log kw）与所研究化合物化学结构之间的关系，以及基于它们的亲脂性和亲水性特征进行的比较。此外，还对亲脂性参数的实验值和计算值进行了关联和比较。最后，使用主成分分析（PCA）或因子分析（FA）方法对这两组亲脂性参数进行分析，以便根据所研究化合物的化学结构和药理活性对其进行分类。
