A TOPological Sub-structural Molecular Design (TOPS-MODE)-QSAR approach for modeling the antiproliferative activity against murine leukemia tumor cell line (L1210).
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.
Molina-Ruiz
Reinaldo
R
CIQ, Department of Chemistry, University of Porto, 4169-007 Porto, Portugal.
Saíz-Urra
Liane
L
Rodríguez-Borges
J E
JE
Pérez-Castillo
Yunierkis
Y
González
Maykel Pérez
MP
García-Mera
Xerardo
X
Cordeiro
M Natália D S
MN
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
D000970:Antineoplastic Agents; D002227:Carbazoles