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Please use this identifier to cite or link to this item: http://repositorio.ufba.br/ri/handle/ri/15667

Title: 2D Chemometrics Analyses of Tetrahydroquinoline and Ethylenediamine Derivatives with Antimalarial Activity
Other Titles: Medicinal Chemistry
Authors: Freitas, Humberto Fonseca de
Castilho, Marcelo Santos
Keywords: Antimalarial activity;Chemometric analysis;Classical 2D QSAR;Ethylenediamine;Hologram QSAR;Tetrahydroquinoline;QSAR;Farnesyltransferase;Antimalarial drugs
Issue Date: 2012
Abstract: Malaria, one of the most widespread and deadly infectious diseases continues to kill over 1 million people every year. This scenario is getting even worse as P. falciparum develops resistance to existing drugs. Thus, there is an imperative need for novel and more effective antimalarials. Farnesyltransferase (PFT) appears to be a promising therapeutic target to development of antimalarial drugs and many analogs of PFT inhibitors have proved active against P. falciparum. In order to shed some light on the structure-activity relationships of 192 tetrahydroquinoline and ethylenediamine derivatives that are active against P.falciparum, exploratory analysis as well as classical and hologram QSAR strategies were employed. No global QSAR could be developed for the whole dataset, instead local QSAR models were developed for 118 compounds (classical QSAR r2=0.78, q2=0.75, r2 pred= 0.77 with 2 PCs; HQSAR r2=0.82, q2=0.72, r2 pred= 0.79 with 3 PCs) and 74 compounds (r2=0.79, q2=0.74, r2 pred= 0.57 with 2PCs; r2=0.86, q2=0.77, r2 pred= 0.75 with 4 PCs) using partial least square (PLS) regression. Furthermore, the careful and integrated analysis of contribution maps and regression vector suggest that these inhibitors might have dissimilar requirements to their biological activity.
Description: Texto completo: acesso restrito. p. 252-265
URI: http://repositorio.ufba.br/ri/handle/ri/15667
ISSN: 1573-4064
Appears in Collections:Artigos Publicados em Periódicos (FARMACIA)

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