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Type: Artigo de periódico
Title: Neolignan analogues tested against leishmaniasis. A study of structure-activity relationships and a proposal for the shape of the receptor cavity
Author: Costa, MCA
Takahata, Y
Abstract: An explanation for the: activity/inactivity of some neolignans against Leishmania,donovani is presented, employing molecular modeling techniques. The electrostatic potential map for all of the active and inactive neolignans was obtained and the shape of the cavity of the active site was estimated. We tried to explain the low activity of a neolignan using the estimated cavity. Pattern recognition methods were applied in order to establish a model that is capable to discriminate the active neolignans to the inactive ones. We found that the activity/inactivity of the compounds are strongly related With the electronic-physicochemical descriptors. (C) 2003 Elsevier Science B.V. All rights reserved.
Subject: electrostatic potential
pattern recognition
Country: Holanda
Editor: Elsevier Science Bv
Citation: Journal Of Molecular Structure-theochem. Elsevier Science Bv, v. 625, n. 257, n. 263, 2003.
Rights: fechado
Identifier DOI: 10.1016/S0166-1280(03)00074-5
Date Issue: 2003
Appears in Collections:Unicamp - Artigos e Outros Documentos

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