Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/34885
metadata.artigo.dc.title: Design of novel N-myristoyltransferase inhibitors of leishmania donovani using four-dimensional quantitative structure-activity relationship analysis
metadata.artigo.dc.creator: Santos-Garcia, Letícia
Silva, Daniela R.
Assis, Letícia C.
Assis, Tamiris M. de
Gajo, Giovanna C.
Fernandes, Ítalo Antônio
Ramalho, Teodorico C.
Cunha, Elaine F. F. da
metadata.artigo.dc.subject: Leishmaniasis
Inhibitors
4D-QSAR
Docking
metadata.artigo.dc.publisher: Sociedade Brasileira de Química
metadata.artigo.dc.date.issued: Jul-2018
metadata.artigo.dc.identifier.citation: SANTOS-GARCIA, L. et al. Design of novel N-myristoyltransferase inhibitors of leishmania donovani using four-dimensional quantitative structure-activity relationship analysis. Journal of the Brazilian Chemical Society, São Paulo, v. 29, n. 7, July 2018.
metadata.artigo.dc.description.abstract: N-Myristoylation protein is catalyzed by N-myristoyltransferase (NMT), an essential target in Leishmania donovani, the causative agent of kala-azar. Four-dimensional quantitative structure-activity relationship (4D-QSAR) analysis was applied to a series of 77 Leishmania donovani NMT inhibitors. Then, three new compounds were proposed using QSAR models. In addition, molecular docking was performed to predict the binding affinities and interaction modes among the proposed compounds and the NMT active site. In silico absorption, distribution, metabolism and excretion (ADME) evaluation was performed and potential inhibitors demonstrated satisfactory pharmacokinetic properties.
metadata.artigo.dc.identifier.uri: http://repositorio.ufla.br/jspui/handle/1/34885
metadata.artigo.dc.language: en_US
Appears in Collections:DQI - Artigos publicados em periódicos

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