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Advisor(s)
Abstract(s)
A QSAR study was developed in order to model the antioxidant activity, specifically the radical scavenger
activity (RSA), of 26 di(hetero)arylamines’ derivatives of benzo[b]thiophenes. The QSAR model was
constructed, using the partial least squares projection of latent structures (PLS) method, and its
robustness and predictability were verified by internal and external cross-validation methods. A total of 4
molecular descriptors, belonging to RDF (Radial Distribution Function) descriptors (RDF020e and
RDF045e) and 2D-autocorrelation descriptors (GATS8p and MATS5e) were selected to build the QSAR
model. RDF descriptors seem to relate the presence of electronegative atoms at the inner atmosphere of
the compounds to increase RSA. 2D-Autocorrelation descriptors associate the presence of polarizable and
electronegative pairs of atoms, at specific topological distance, with the RSA of the compounds. Finally
this QSAR model proved to be a useful tool in the prediction of radical scavenger activity of congeneric
compounds and will be used to guide the synthesis of new diarylamines in our laboratory.
Description
Keywords
Benzo[b]thiophenes Di(hetero)arylamines Antioxidants QSAR PLS
Citation
Abreu, Rui M.V.; Ferreira, Isabel C.F.R.; Queiroz, Maria João R.P. (2009). QSAR model for predicting radical scavenging activity of di(hetero)arylamines derivatives of benzo[b]thiophenes. European Journal of Medicinal Chemistry. ISSN 0223-5234. 44:5, p. 1952-958
Publisher
Elsevier