title: Determination of lipophilicity of novel potential antituberculotic agents using HPLC on monolithic stationary phase and theoretical calculations.
abstract: The HPLC analyses on the monolithic stationary phase were employed for rapid determination of lipophilicity of the two sets of newly synthesized potential antituberculotic agents. The analyses utilized the mixture of methanol and phosphate buffer (pH 7.4) as a mobile phase and a flow rate of 4mL/min. Monolithic stationary phase enabled to significantly reduce the time of analyses, achieve appropriate peak shapes for all tested compounds as well as the separation of positional isomers. Furthermore, the theoretical lipophilic parameters (logP) for all compounds were calculated employing the chemical programs (e.g., ACD/logP, HyperChem, miLogP, AlogP, KOWWIN and COSMOFrag, etc.). The experimental data (logk) and calculated logP values were compared by linear regression analysis. The highest correlation for both series was obtained for KOWWIN and miLogP programs. However, capability of particular chemical software to precisely predict lipophilicity of a compound is structurally dependent. Thus the predictive power of the selected program should be verified using experimental method. The results of this study documented that experimental determination of lipophilicity using HPLC on monolithic stationary phase is practical and reasonable for this purpose.
authors.affiliation: Charles University in Prague, Faculty of Pharmacy in Hradec Králové, Department of Pharmaceutical Chemistry and Drug Control, Heyrovského 1203, CZ-50005 Hradec Králové, Czech Republic. Zlata.Mrkvickova@faf.cuni.cz
authors.forename: Z
authors.initials: Z
authors.lastname: Mrkvicková
authors.forename: P
authors.initials: P
authors.lastname: Kovaríková
authors.forename: S
authors.initials: S
authors.lastname: Balíková
authors.forename: J
authors.initials: J
authors.lastname: Klimes
mesh_terms: D000995:Antitubercular Agents / Q000737:chemistry*; D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D012995:Solubility
chemical_list: D000995:Antitubercular Agents