Title of article :
Determination of lipophilicity of some new 1,2,4-triazole derivatives by RP-HPLC and RP-TLC and calculated methods
Author/Authors :
Hawry?، Anna M. نويسنده Department of Inorganic Chemistry, Medical University of Lublin, Chod?ki 4a, 20-093 Lublin, Poland , , ?wieboda، Ryszard S. نويسنده Department of Inorganic Chemistry, Medical University of Lublin, Chod?ki 4a, 20-093 Lublin, Poland , , Gawro?ski، Mateusz S. نويسنده Department of Inorganic Chemistry, Medical University of Lublin, Chod?ki 4a, 20-093 Lublin, Poland , , W?jciak-Kosior، Magdalena A. نويسنده Department of Analytical Chemistry, Medical University of Lublin, Chod?ki 4a, 20-093 Lublin, Poland , , Popio?ek، ?ukasz P. نويسنده Department of Organic Chemistry, Medical University of Lublin, Chod?ki 4a, 20-093 Lublin, Poland , , Kocjan، Ryszard B. نويسنده Department of Organic Chemistry, Medical University of Lublin, Chod?ki 4a, 20-093 Lublin, Poland ,
Abstract :
Experimental and computational approaches were used to estimate the lipophilicity of novel 1,2,4-triazole derivatives. These derivatives have been subjected to this research, because they exhibit antimicrobial activity. The chromatographic analysis of RP-HPLC and RP-TLC was carried out using methanol-water or acetonitrile-water as mobile phase. The linear relationships between logk (or R_M) values and the concentration of organic modifier were obtained. The lipophilicity was expressed as chromatographically derived descriptors: ?logk?_W, S, ?0 and scores logk and R_Mcorresponding to the first principal component. The experimental lipophilicity data have been compared with the computer calculated lipophilicity parameters (milogP, clogP, ALOGPs, AClogP, AlogP, MLOGP, KOWWIN, XLOGP2, XLOGP3, ?logP?_ChS) of the same molecules. The matrices were created with ?logk?_W or R_M^0and logP and they have been the subject of PCA analysis.
