title: Phenylpropiophenone derivatives as potential anticancer agents: synthesis, biological evaluation and quantitative structure-activity relationship study.
abstract: Series of twelve chalcone and propafenone derivatives has been synthesized and evaluated for anticancer activities against HeLa, Fem-X, PC-3, MCF-7, LS174 and K562 cell lines. The 2D-QSAR and 3D-QSAR studies were performed for all compounds with cytotoxic activities against each cancer cell line. Partial least squares (PLS) regression has been applied for selection of the most relevant molecular descriptors and QSAR models building. Predictive potentials of the created 2D-QSAR and 3D-QSAR models for each cell line were compared, by use of leave-one-out cross-validation and external validation, and optimal QSAR models for each cancer cell line were selected. The QSAR studies have selected the most significant molecular descriptors and pharmacophores of the chalcone and propafenone derivatives and proposed structures of novel chalcone and propafenone derivatives with enhanced anticancer activity on the HeLa, Fem-X, PC-3, MCF-7, LS174 and K562 cells.
authors.affiliation: Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Belgrade, Vojvode Stepe 450, 11000 Belgrade, Serbia. blucic@pharmacy.bg.ac.rs
authors.forename: Branka M
authors.initials: BM
authors.lastname: Ivković
authors.forename: Katarina
authors.initials: K
authors.lastname: Nikolic
authors.forename: Bojana B
authors.initials: BB
authors.lastname: Ilić
authors.forename: Željko S
authors.initials: ŽS
authors.lastname: Žižak
authors.forename: Radmila B
authors.initials: RB
authors.lastname: Novaković
authors.forename: Olivera A
authors.initials: OA
authors.lastname: Čudina
authors.forename: Sote M
authors.initials: SM
authors.lastname: Vladimirov
mesh_terms: D000970:Antineoplastic Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D045744:Cell Line, Tumor; D002470:Cell Survival / Q000187:drug effects; D002599:Chalcone / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D006367:HeLa Cells; D006801:Humans; D020128:Inhibitory Concentration 50; D020014:K562 Cells; D061986:MCF-7 Cells; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D011405:Propafenone / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D011427:Propiophenones / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000970:Antineoplastic Agents; D011427:Propiophenones; D002599:Chalcone; D011405:Propafenone