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Type: Artigo de periódico
Title: 3D-WHIM pattern recognition study for bisamidines. A structure-property relationship study.
Author: Menezes, FAS
Montanari, CA
Bruns, RE
Abstract: A proposed model for the interaction of bisamidine analogues with the B-DNA receptor is established by structure-property relationship studies derived from 3D-WHIM descriptor calculations. Three classes, each with relevant information about structural relationships, were determined by PCA and SIMCA analyses for molecular conformations described by 3D-WHIM descriptors for a set of 29 bisamidines with antileishmaniasis and anti-PCP activities. Shape, distribution and dimension properties mostly govern the interaction of bisamidines with B-DNA through the minor groove AT rich regions.
Subject: 3D-QSAR
principal component analysis
pattern recognition
Country: Brasil
Editor: Soc Brasileira Quimica
Rights: aberto
Identifier DOI: 10.1590/S0103-50532000000400012
Date Issue: 2000
Appears in Collections:Artigos e Materiais de Revistas Científicas - Unicamp

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