The comparison between the calculated and HPLC-predicted lipophilicity parameters for selected groups of drugs.

The comparison between the calculated and HPLC-predicted lipophilicity parameters for selected groups of drugs.
Comb Chem High Throughput Screen. 2013 Apr 3;
Authors: Stasiak J, Koba M, Kawczak P, Bączek T, Bober L
Abstract
The parameters of lipophilicity for three different groups of drugs (as 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 the lipophilic and hydrophilic character were presented. Moreover, the experimental and calculated values of parameters of lipophilicity were correlated and compared. Finally, these both groups of parameters of lipophilicity were analyzed using PCA or FA methods for studied compounds classifications according to their chemical structures and pharmacological activity.
PMID: 23547602 [PubMed - as supplied by publisher]

Source: Combinatorial Chemistry and High Throughput Screening - April 3, 2013 Category: Chemistry Authors: Stasiak J, Koba M, Kawczak P, Bączek T, Bober L Tags: Comb Chem High Throughput Screen Source Type: research