Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/33369
metadata.artigo.dc.title: QSAR study of N-Myristoyltransferase inhibitors of antimalarial agents
metadata.artigo.dc.creator: Santos-Garcia, Letícia
Mecenas Filho, Marco Antônio de
Musilek, Kamil
Kuca, Kamil
Ramalho, Teodorico Castro
Cunha, Elaine Fontes Ferreira da
metadata.artigo.dc.subject: N-myristoyltransferase
Drug development
Mosquito-borne protozoal infection
Quantitative structure–activity relationship
Desenvolvimento de drogas
Infecção por protozoários transmitida por mosquitos
Relação quantitativa estrutura-atividade
metadata.artigo.dc.publisher: MDPI
metadata.artigo.dc.date.issued: 2018
metadata.artigo.dc.identifier.citation: SANTOS-GARCIA, L. et al. QSAR study of N-Myristoyltransferase inhibitors of antimalarial agents. Molecules, [S. l.], v. 23, n. 9, p. 1-21, 2018. DOI: https://doi.org/10.3390/molecules23092348.
metadata.artigo.dc.description.abstract: Malaria is a disease caused by protozoan parasites of the genus Plasmodium that affects millions of people worldwide. In recent years there have been parasite resistances to several drugs, including the first-line antimalarial treatment. With the aim of proposing new drugs candidates for the treatment of disease, Quantitative Structure–Activity Relationship (QSAR) methodology was applied to 83 N-myristoyltransferase inhibitors, synthesized by Leatherbarrow et al. The QSAR models were developed using 63 compounds, the training set, and externally validated using 20 compounds, the test set. Ten different alignments for the two test sets were tested and the models were generated by the technique that combines genetic algorithms and partial least squares. The best model shows r2 = 0.757, q2adjusted = 0.634, R2pred = 0.746, R2m = 0.716, ∆R2m = 0.133, R2p = 0.609, and R2r = 0.110. This work suggested a good correlation with the experimental results and allows the design of new potent N-myristoyltransferase inhibitors.
metadata.artigo.dc.identifier.uri: http://repositorio.ufla.br/jspui/handle/1/33369
metadata.artigo.dc.language: en_US
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