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Type: Artigo de periódico
Title: Structure-activity relationships (SAR) of contraceptive progestogens studied with four different methods using calculated physicochemical parameters
Author: Vendrame, R
Ferreira, MMC
Collins, CH
Takahata, Y
Abstract: Structure-activity relationships (SAR) of the contraceptive progestogens for (1) oral contraceptive activity (OCA), (H) androgenic effect, and (III) binding affinity for sex hormone binding globulin (SHBG) were studied using four different methods: principal component analysis (PCA), hierarchical cluster analysis (HCA), neural networks (NN), and electronic indices method (EIM) employing descriptors calculated by the semi-empirical Austin Model 1 (AM1) method. An additional set of molecules was used to check the reliability of the results obtained for OCA by PCA. Using PCA, three different sets of descriptors were found to correlate with the three different biological activities, I-III, indicating that the interaction between the receptor and the progestogen must depend on the type of biological activity. The descriptors selected by PCA were also employed for SAR analysis of the contraceptive progestogens using two other methods, HCA and NN. Both HCA and NN correctly classified high activity molecules as different from low activity ones. Thus, those descriptors selected by PCA work well in the other two methods of classification. Using the sign of rho, a difference of electron densities of selected molecular orbitals in a specified region in a molecule, it was possible to discriminate high activity molecules from low activity molecules in the three different types of activities studied, I-III, with one exception. (C) 2002 Elsevier Science Inc. All rights reserved.
Subject: SAR
contraceptive progestogens
calculated physicochemical parameters
electronic indices method
neural network
Country: EUA
Editor: Elsevier Science Inc
Rights: fechado
Identifier DOI: 10.1016/S1093-3263(01)00107-3
Date Issue: 2002
Appears in Collections:Artigos e Materiais de Revistas Científicas - Unicamp

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