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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:||Andreazza Costa M.C.|
|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. © 2003 Elsevier Science B.V. All rights reserved.|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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