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Type: Artigo de periódico
Title: A quantum chemical and statistical study of flavonoid compounds (flavones) with anti-HIV activity
Author: Souza, J
Santos, RHD
Ferreira, MMC
Molfetta, FA
Camargo, AJ
Honorio, KM
da Silva, ABF
Abstract: The molecular orbital semi-empirical method AM1 was employed to calculate a set of molecular properties (variables) of 22 flavonoid compounds (flavones) with anti-HIV-1 activity and nine new compounds were proposed for anti-HIV-1 activity prediction. Pattern recognition techniques, principal component analysis (PCA), hierarchical cluster analysis (HCA), stepwise discriminant analysis (SDA) and K-nearest neighbor (KNN), were employed in order to reduce dimensionality and investigate which subset of variables could be more effective for classifying the flavones according to their degree of anti-HIV-1 activity. The PCA, HCA, SDA and KNN studies showed that the variables log P (partition coefficient), molecular volume (VOL) and electron affinity (EA) are responsible for the separation between anti-HIV-1 active and inactive compounds. The prediction study was done with a new set of nine analog compounds by using the PCA, HCA, SDA and KNN methods and only one of them was predicted as active against HIV-1. (C) 2003 Editions scientifiques et medicales Elsevier SAS. All rights reserved.
Subject: flavones
anti-HIV-1 activity
principal component analysis
hierarchical cluster analysis
stepwise discriminant analysis
K-nearest neighbor
Country: França
Editor: Editions Scientifiques Medicales Elsevier
Citation: European Journal Of Medicinal Chemistry. Editions Scientifiques Medicales Elsevier, v. 38, n. 41984, n. 929, n. 938, 2003.
Rights: fechado
Identifier DOI: 10.1016/j.emech.2003.06.001
Date Issue: 2003
Appears in Collections:Unicamp - Artigos e Outros Documentos

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