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The Quantitative Structure-Retention Relationship (QSRR) analysis of some centrally acting antihypertensives and diuretics
dc.creator | Filipić, Slavica | |
dc.creator | Nikolić, Katarina | |
dc.creator | Krizman, Mitja | |
dc.creator | Agbaba, Danica | |
dc.date.accessioned | 2019-09-02T11:14:41Z | |
dc.date.available | 2019-09-02T11:14:41Z | |
dc.date.issued | 2008 | |
dc.identifier.issn | 1611-020X | |
dc.identifier.uri | https://farfar.pharmacy.bg.ac.rs/handle/123456789/1118 | |
dc.description.abstract | The 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.publisher | Wiley-VCH Verlag GMBH, Weinheim | |
dc.relation | info:eu-repo/grantAgreement/MESTD/MPN2006-2010/142071/RS// | |
dc.rights | restrictedAccess | |
dc.source | Quality of Life Research | |
dc.title | The Quantitative Structure-Retention Relationship (QSRR) analysis of some centrally acting antihypertensives and diuretics | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Кризман, Митја; Филипић, Славица; Николић, Катарина; Aгбаба, Даница; | |
dc.citation.volume | 27 | |
dc.citation.issue | 8 | |
dc.citation.spage | 1036 | |
dc.citation.epage | 1044 | |
dc.citation.other | 27(8): 1036-1044 | |
dc.citation.rank | M21 | |
dc.identifier.wos | 000258849000009 | |
dc.identifier.doi | 10.1002/qsar.200710161 | |
dc.identifier.scopus | 2-s2.0-55249097157 | |
dc.type.version | publishedVersion |