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dc.creatorFilipić, Slavica
dc.creatorNikolić, Katarina
dc.creatorKrizman, Mitja
dc.creatorAgbaba, Danica
dc.date.accessioned2019-09-02T11:14:41Z
dc.date.available2019-09-02T11:14:41Z
dc.date.issued2008
dc.identifier.issn1611-020X
dc.identifier.urihttp://farfar.pharmacy.bg.ac.rs/handle/123456789/1118
dc.description.abstractThe complete separation of 15 guanidine/imidazoline derivatives, acting as antihypertensive drugs, was achieved by capillary electrophoresis employing 30 mM phosphate background electrolyte (pH 1.5) containing 15 mM P-Cyclodextrin (BCD). Here the Quantitative Structure-Retention Relationship (QSRR) models of the inclusion complexes between the analyzed compounds (ligands) and BCD were performed to investigate the correlations between electrophoresis migration order and the constitutional, geometrical, physico-chemical, and electronical properties of the molecular models. The ChemPro, Marvin 4.0.5 ChemAxon, and CS Gaussian 98 [B3LYP/6 - 3 1 G + (d,p) and HF/3-21G(d) basis sets] programs were applied for molecular parameters computation of the optimized ligands and ligand-BCD complexes. Total charge of the analyzed compounds at experimental pH 1.5., HOMO (BCD-ligand) energy, and Solvent-Accessible Surface (SAS) (BCD - ligand) area account for the electrophoresis retention parameter log(t). The multiple linear regression models with three variables, log(t)=f [Total Charge (ligand), SAS (BCD - ligand), HOMO (BCD - ligand)], were obtained with R-2=0.914 and crossvalidation parameter of prediction q(pre)(2)=0.778. The developed QSRR approach can help in understanding the structural features that contribute to the electrophoresis retention parameter [log(t)] of the investigated antihypertensives. Therefore, the theoretical method presented could be used as a fast, easy, and reliable tool for electrophoretic migration parameters prediction of other related antihypertensives.en
dc.publisherWiley-VCH Verlag GMBH, Weinheim
dc.relationinfo:eu-repo/grantAgreement/MESTD/MPN2006-2010/142071/RS//
dc.rightsrestrictedAccess
dc.sourceQuality of Life Research
dc.titleThe Quantitative Structure-Retention Relationship (QSRR) analysis of some centrally acting antihypertensives and diureticsen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractКризман, Митја; Филипић, Славица; Николић, Катарина; Aгбаба, Даница;
dc.citation.volume27
dc.citation.issue8
dc.citation.spage1036
dc.citation.epage1044
dc.citation.other27(8): 1036-1044
dc.citation.rankM21
dc.identifier.wos000258849000009
dc.identifier.doi10.1002/qsar.200710161
dc.identifier.scopus2-s2.0-55249097157
dc.identifier.rcubconv_2052
dc.type.versionpublishedVersion


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