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QSAR study of selective I1-imidazoline receptor ligands
dc.creator | Nikolić, Katarina | |
dc.creator | Filipić, Slavica | |
dc.creator | Agbaba, Danica | |
dc.date.accessioned | 2019-09-02T11:17:22Z | |
dc.date.available | 2019-09-02T11:17:22Z | |
dc.date.issued | 2009 | |
dc.identifier.issn | 1062-936X | |
dc.identifier.uri | https://farfar.pharmacy.bg.ac.rs/handle/123456789/1221 | |
dc.description.abstract | Selective imidazoline1-receptor (I1-R) ligands are used clinically to reduce blood pressure. Thus, there is significant interest in developing new imidazoline analogs with high selectivity and affinity for I1 receptors. A quantitative structure-activity relationship (QSAR) study was carried out on 11 potent I1-R ligands (derivatives of imidazoline, oxazoline and pyrroline) using a multiple linear regression (MLR) procedure. The selected compounds have been studied using B3LYP/3-21G(d, p) and B3LYP/6-31G(d, p) methods. Among the 42 descriptors that were considered in generating the QSAR model, three descriptors (partial atomic charges of nitrogen in the heterocyclic moiety (N-2 charge), log D and the dipole moment of the ligands) resulted in a statistically significant model with r2 0.874 and [image omitted] 0.802. The QSAR models were validated through cross-validation and external test set prediction. The aim of the developed MLR models for the I1-R ligands was to link the structures to their reported I1-R binding affinity log(1/Ki). The proposed QSAR models indicate that an increase in log D and the dipole moment value and a decrease in N-2 charge in the heterocyclic moiety are predictors of better selectivity and affinity for I1 receptors. The developed QSAR model is intended to predict the I1-R binding affinity of related compounds and aid in the rational design of new potent and selective I1-R ligands. | en |
dc.publisher | Taylor & Francis Ltd, Abingdon | |
dc.relation | info:eu-repo/grantAgreement/MESTD/MPN2006-2010/142071/RS// | |
dc.rights | restrictedAccess | |
dc.source | Saudi Pharmaceutical Journal | |
dc.subject | I1-receptor | en |
dc.subject | I1-R ligands | en |
dc.subject | centrally acting antihypertensives | en |
dc.subject | QSAR | en |
dc.title | QSAR study of selective I1-imidazoline receptor ligands | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Филипић, Славица; Aгбаба, Даница; Николић, Катарина; | |
dc.citation.volume | 20 | |
dc.citation.issue | 1-2 | |
dc.citation.spage | 133 | |
dc.citation.epage | 144 | |
dc.citation.other | 20(1-2): 133-144 | |
dc.citation.rank | M22 | |
dc.identifier.wos | 000264827500007 | |
dc.identifier.doi | 10.1080/10629360902726015 | |
dc.identifier.pmid | 19343588 | |
dc.identifier.scopus | 2-s2.0-67650921118 | |
dc.type.version | publishedVersion |