Vastag, G., Apostolov, S., Matijević, B. (2018). Prediction of Lipophilicity and Pharmacokinetics of Chloroacetamides by Chemometric Approach. Iranian Journal of Pharmaceutical Research, 17(1), 100-114. doi: 10.22037/ijpr.2018.2177
Gyongyi Vastag; Suzana Apostolov; Borko Matijević. "Prediction of Lipophilicity and Pharmacokinetics of Chloroacetamides by Chemometric Approach". Iranian Journal of Pharmaceutical Research, 17, 1, 2018, 100-114. doi: 10.22037/ijpr.2018.2177
Vastag, G., Apostolov, S., Matijević, B. (2018). 'Prediction of Lipophilicity and Pharmacokinetics of Chloroacetamides by Chemometric Approach', Iranian Journal of Pharmaceutical Research, 17(1), pp. 100-114. doi: 10.22037/ijpr.2018.2177
Vastag, G., Apostolov, S., Matijević, B. Prediction of Lipophilicity and Pharmacokinetics of Chloroacetamides by Chemometric Approach. Iranian Journal of Pharmaceutical Research, 2018; 17(1): 100-114. doi: 10.22037/ijpr.2018.2177
Prediction of Lipophilicity and Pharmacokinetics of Chloroacetamides by Chemometric Approach
Department of Chemistry, Biochemistry and Environmental Protection, Faculty of Sciences, University of Novi Sad, Trg Dositeja Obradovića 3, 21000 Novi Sad, Serbia.
Abstract
In this study, the existence of biological potential of selected N-(substituted phenyl)-2- chloroacetamides was examined none empirically, as was the possibility of applying simple experimental technique in predicting essential properties which affect the biological activity of the compounds. By applying the Lipinski and Ghose’s rules, it has been revealed that the examined chloroacetamides fulfill the theoretical requirements for bioactive compounds. In addition, lipophilicity was determined by applying the reversed-phase thin-layer chromatography (RPTLC18F254s) in the mixtures of water and two organic modifiers separately (methanol and acetone) and by using relevant software packages. The chromatographic retention parameters, RM 0 and m, as the presumed criteria for the lipophilicity of the examined chloroacetamides were correlated by linear regression analysis, and the relevant chemometric methods (Cluster Analysis and Principal Component Analysis) with the standard measure of lipophilicity, log P, and with the selected pharmacokinetic predictors. Thus good correlations in both water-modifier systems (average correlation coefficients, r , 0.947 and 0.931) were obtained. The chemometric methods, as well as the classical correlation methods gave similar results which demonstrated that the chromatographic retention parameters, RM 0 and m, can successfully describe the lipophilicity and the pharmacokinetics of the N-(substituted phenyl)- 2-chloroacetamides in the first steps of preclinical research.
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