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3D-QSAR studies and pharmacophore identification of AT(1) receptor antagonists
dc.creator | Smajić, Miralem | |
dc.creator | Nikolić, Katarina | |
dc.creator | Vujić, Zorica | |
dc.creator | Ahmetović, Lejla | |
dc.creator | Kuntić, Vesna | |
dc.date.accessioned | 2019-09-02T11:51:37Z | |
dc.date.available | 2019-09-02T11:51:37Z | |
dc.date.issued | 2016 | |
dc.identifier.issn | 1054-2523 | |
dc.identifier.uri | https://farfar.pharmacy.bg.ac.rs/handle/123456789/2574 | |
dc.description.abstract | A 3D-QSAR model using the GRIND/ALMOND descriptors has been performed on a set of 49 angiotensin receptor blockers, also known as angiotensin II receptor antagonists, a family of agents that bind to and inhibit the angiotensin II type 1 receptor. The most commonly used chemical probes: DRY (hydrophobic interaction), O (carbonyl oxygen sp(2), hydrogen bond donor), N1 (NH neutral, hydrogen bond acceptor) and TIP (shape descriptor molecular forms) were derived from the GRID molecular interaction fields. A statistical approach was undertaken using the method of partial least squares within the Pentacle program. The results show satisfactory accuracy of the prediction model (RMSEE = 0.239, R-2 = 0.94, Q(2) = 0.85). The V597 (DRY-TIP) and V763 (O-TIP) represent the most significant variables that correlate positively with the activity of the ARBs. Thirty novel structures of ARBs were designed, according to the developed 3D-QSAR model and pharmacophore, what might set the basis for development of new antihypertensive drugs. | en |
dc.publisher | Springer Birkhauser, New York | |
dc.rights | restrictedAccess | |
dc.source | Medicinal Chemistry Research | |
dc.title | 3D-QSAR studies and pharmacophore identification of AT(1) receptor antagonists | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Смајић, Миралем; Николић, Катарина; Вујић, Зорица; Aхметовић, Лејла; Кунтић, Весна; | |
dc.citation.volume | 25 | |
dc.citation.issue | 1 | |
dc.citation.spage | 51 | |
dc.citation.epage | 61 | |
dc.citation.other | 25(1): 51-61 | |
dc.citation.rank | M23 | |
dc.identifier.wos | 000368548500005 | |
dc.identifier.doi | 10.1007/s00044-015-1470-1 | |
dc.identifier.scopus | 2-s2.0-84954304504 | |
dc.type.version | publishedVersion |