RT Book,_Section
T1 Theoretical Prediction of Antiproliferative Activity against Murine Leukemia Tumor Cell Line (L1210). 3D-Morse Descriptors and its Application in Computational Chemistry
A1 Saíz Urra, Liane
A1 Pérez Castillo, Yunierkis
A1 Pérez González, Maykel
A1 Molina Ruiz, Reinaldo
A1 Cordeiro, M. Natália D. S.
A1 Rodríguez Borges, José E.
A1 García Mera, Xerardo
K1 QSAR
K1 Anticancer activity
K1 Indolocarbazoles derivatives
K1 3D-MoRSE
AB Cancer is among the top ten causes of death in the world but in spite of the efforts of the pharmaceutical companies and many governmental organizations, new and more effective drugs are urgently needed. Computer assisted studies have been widely used to predict anticancer activity taking into account different molecular descriptors, statistical techniques, cell lines and data sets of congeneric and non-congeneric compounds. This paper describes a QSAR study and the successful application of 3D-MoRSE descriptors for developing Linear Discriminant Analysis (LDA) to predict the anticancer potential of a diverse set of indolocarbazoles derivatives. Despite the structural complexity of this sort of compounds the used descriptors are able to identify the most remarkable features like the incidence of polarizability of the substituents and the interatomic distance in the 7-azaindole moiety in the antiproliferative activity. A comparison with other approaches such as the Getaway, Randic molecular profile, Geometrical, RDF descriptors, was carried out showing the model with 3D-MoRSE descriptors resulted in the best accuracy and predictive capability. An LDA based desirability analysis was conducted to select the levels of the predictor variables which should generate more desirable drugs, i.e. with higher posterior probability to be classified cytotoxic
PB MDPI
SN 3-906980-20-0
YR 2008
FD 2008
LK http://hdl.handle.net/10347/26845
UL http://hdl.handle.net/10347/26845
LA eng
NO Saíz-Urra, L.; Pérez-Castillo, Y.; González, M.P.; Ruiz, R.M.; Cordeiro, M.D.; Rodríguez-Borges, J.E.; García-Mera, X. Theoretical Prediction of Antiproliferative Activity against Murine Leukemia Tumor Cell Line (L1210). 3D-Morse Descriptors and its Application in Computational Chemistry, in Proceedings of the 12th International Electronic Conference on Synthetic Organic Chemistry, 1–30 November 2008, MDPI: Basel, Switzerland, doi:10.3390/ecsoc-12-01277
NO The 12th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
NO The authors acknowledge the Portuguese Fundação para a Ciência e a Tecnologia (FCT) (SFRH/BDP/24512/2005) and Cuban Higher Education Ministry (R&D project number 6.181-2006) for financial support
DS Minerva
RD 28 abr 2026