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An alignment independent 3D QSAR study of the antiproliferative activity of 1,2,4,5-tetraoxanes
dc.creator | Cvijetić, Ilija | |
dc.creator | Žižak, Željko | |
dc.creator | Stanojković, Tatjana | |
dc.creator | Juranić, Zorica | |
dc.creator | Terzić-Jovanović, Nataša | |
dc.creator | Opsenica, Igor | |
dc.creator | Opsenica, Dejan | |
dc.creator | Juranić, Ivan | |
dc.creator | Drakulić, Branko | |
dc.date.accessioned | 2019-01-30T17:24:14Z | |
dc.date.available | 2019-01-30T17:24:14Z | |
dc.date.issued | 2010 | |
dc.identifier.issn | 0223-5234 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/716 | |
dc.description.abstract | An alignment-free 3D QSAR study on antiproliferative activity of the thirty-three 1,2,4,5-tetraoxane derivatives toward two human dedifferentiated cell lines was reported. GRIND methodology, where descriptors are derived from GRID molecular interaction fields (MIF), were used It was found that pharmacophoric pattern attributed to the most potent derivatives Include amido NH of the primary or secondary amide, and the acetoxy fragments at positions 7 and 12 of steroid core which are, along with the tetraoxane ring, common for all studied compounds. Independently, simple multiple regression model obtained by using the whole-molecular properties, confirmed that the hydrophobicity and the H-bond donor properties are the main parameters influencing potency of compounds toward human cervix carcinoma (HeLa) and human malignant melanoma (FemX) cell lines Corollary, similar structural motifs are found to be Important for the potency toward both examined cell lines. | en |
dc.publisher | Elsevier France-Editions Scientifiques Medicales Elsevier, Paris | |
dc.relation | info:eu-repo/grantAgreement/MESTD/MPN2006-2010/142010/RS// | |
dc.relation | info:eu-repo/grantAgreement/MESTD/MPN2006-2010/142022/RS// | |
dc.rights | restrictedAccess | |
dc.source | European Journal of Medicinal Chemistry | |
dc.subject | Tetraoxanes | en |
dc.subject | 3D QSAR | en |
dc.subject | GRIND | en |
dc.subject | Antiproliferative activity | en |
dc.subject | Multiple linear regression | en |
dc.title | An alignment independent 3D QSAR study of the antiproliferative activity of 1,2,4,5-tetraoxanes | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Јураниц, Зорица Д.; Терзић Јовановић, Наташа; Станојковиц, Татјана П.; Опсеница, Дејан; Цвијетић, Илија Н.; Опсеница, Игор М.; Дракулиц, Бранко Ј.; Зизак, Зељко П.; Јураниц, Иван О.; | |
dc.citation.volume | 45 | |
dc.citation.issue | 10 | |
dc.citation.spage | 4570 | |
dc.citation.epage | 4577 | |
dc.citation.other | 45(10): 4570-4577 | |
dc.citation.rank | M21 | |
dc.identifier.pmid | 20705369 | |
dc.identifier.doi | 10.1016/j.ejmech.2010.07.019 | |
dc.identifier.scopus | 2-s2.0-77956186150 | |
dc.identifier.wos | 000282112700019 | |
dc.type.version | publishedVersion |