title: A TOPological Sub-structural Molecular Design (TOPS-MODE)-QSAR approach for modeling the antiproliferative activity against murine leukemia tumor cell line (L1210).
abstract: Lately, Quantitative Structure-Activity Relationship (QSAR) studies have been afar used to predict anticancer activity taking into account different molecular descriptors, statistical techniques, cell lines and data set of congeneric and non-congeneric compounds. Herein we report a QSAR study based on a TOPological Sub-structural Molecular Design (TOPS-MODE) approach, aiming at predicting the anticancer leukemia activity of a diverse data set of indolocarbazoles derivatives. Finally, several aspects of the structural activity relationships are discussed in terms of the contribution of different bonds to the anticancer activity, thereby making the relationship between structure and biological activity more transparent.
authors.affiliation: CIQ, Department of Chemistry, University of Porto, 4169-007 Porto, Portugal.
authors.forename: Reinaldo
authors.initials: R
authors.lastname: Molina-Ruiz
authors.forename: Liane
authors.initials: L
authors.lastname: Saíz-Urra
authors.forename: J E
authors.initials: JE
authors.lastname: Rodríguez-Borges
authors.forename: Yunierkis
authors.initials: Y
authors.lastname: Pérez-Castillo
authors.forename: Maykel Pérez
authors.initials: MP
authors.lastname: González
authors.forename: Xerardo
authors.initials: X
authors.lastname: García-Mera
authors.forename: M Natália D S
authors.initials: MN
authors.lastname: Cordeiro
mesh_terms: D000818:Animals; D000970:Antineoplastic Agents / Q000138:chemical synthesis* / Q000494:pharmacology; D002227:Carbazoles; D045744:Cell Line, Tumor; D049109:Cell Proliferation / Q000187:drug effects; D051379:Mice; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000970:Antineoplastic Agents; D002227:Carbazoles