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dc.creatorDrakulić, Branko
dc.creatorStanojković, Tatjana
dc.creatorŽižak, Željko
dc.creatorDabović, Milan
dc.date.accessioned2019-04-26T10:02:10Z
dc.date.available2019-04-26T10:02:10Z
dc.date.issued2011
dc.identifier.issn0223-5234
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/2695
dc.description.abstractAntiproliferative activity of 27 phenyl-substituted 4-aryl-4-oxo-2-butenoic acids (aroylacrylic acids) toward Human cervix carcinoma (HeLa), Human chronic myelogenous leukemia (K562) and Human colon tumor (LS174) cell lines in vitro are reported. Compounds are active toward all examined cell lines. The most active compounds bear two or three branched alkyl or cycloalkyl substituents on phenyl moiety having potencies in low micromolar ranges. One of most potent derivatives arrests the cell cycle at S phase in HeLa cells. The 3D QSAR study, using molecular interaction fields (MIF) and derived alignment independent descriptors (GRIND-2), rationalize the structural characteristics correlated with potency of compounds. Covalent chemistry, most possibly involved in the mode of action of reported compounds, was quantitatively accounted using frontier molecular orbitals. Pharmacophoric pattern of most potent compounds are used as a template for virtual screening, to find similar ones in database of compounds screened against DTP-NCI 60 tumor cell lines. Potency of obtained hits is well predicted. © 2011 Elsevier Masson SAS. All rights reserved.
dc.publisherElsevier
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.rightsrestrictedAccess
dc.sourceEuropean Journal of Medicinal Chemistry
dc.subject4-aryl-4-oxo-2-butenoic acids
dc.subjectAntiproliferative activity
dc.subjectHuman tumors
dc.subjectMolecular interaction fields
dc.titleAntiproliferative activity of aroylacrylic acids. Structure-activity study based on molecular interaction fields
dc.typearticleen
dc.rights.licenseARR
dcterms.abstractДракулић, Бранко; Жижак, З С; Станојковић, Т П; Дабовић, Милан;
dc.rights.holderElsevier
dc.citation.volume46
dc.citation.issue8
dc.citation.spage3265
dc.citation.epage3273
dc.citation.rankM21
dc.identifier.pmid21570747
dc.identifier.doi10.1016/j.ejmech.2011.04.043
dc.identifier.scopus2-s2.0-79958247946
dc.identifier.wos000292670000010
dc.type.versionpublishedVersion


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