determination of lipophilicity of some new 1,2,4-triazole derivatives by rp-hplc and rp-tlc and calculated methods
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ID: 187166
2015
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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 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.
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hawry2015currentdetermination
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| Authors | ;Anna M. Hawrył;Ryszard S. Świeboda;Mateusz S. Gawroński;Magdalena A. Wójciak-Kosior;Łukasz P. Popiołek ;Ryszard B. Kocjan |
| Journal | proceedings - 2018 4th international conference on computing, engineering, and design, icced 2018 |
| Year | 2015 |
| DOI |
10.5267/j.ccl.2015.4.002
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