Determination of lipophilicity of some new 1,2,4-triazole derivatives by RP-HPLC and RP-TLC and calculated methods

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 methano...

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Bibliographic Details
Published in:Current chemistry letters 2015-06, Vol.4 (3), p.101-110
Main Authors: Hawrył, Anna M., Świeboda, Ryszard S., Gawroński, Mateusz S., Wójciak-Kosior, Magdalena A., Popiołek, Łukasz P., Kocjan, Ryszard B.
Format: Article
Language:English
Subjects:
4-triazole derivatives Computed logP
lipophilicity
PCA
RP-HPLC
RP-TLC
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Summary: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 RM) values and the concentration of organic modifier were obtained. The lipophilicity was expressed as chromatographically derived descriptors: logkW, S, ϕ0 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, logPChS) of the same molecules. The matrices were created with logkW or RM0and logP and they have been the subject of PCA analysis.
ISSN:1927-7296
1927-730X
DOI:10.5267/j.ccl.2015.4.002