QSAR Study of Androstenedione Analogs as Aromatase Inhibitors

Author(s): Aline A. Oliveira, Teodorico C. Ramalho, Elaine F.F. da Cunha

Journal Name: Letters in Drug Design & Discovery

Volume 6 , Issue 8 , 2009

Become EABM
Become Reviewer
Call for Editor


The aromatase enzyme is responsible for conversion of androgens to phenolic estrogens. The five-dimensional quantitative structure-activity relationships (5D-QSAR) of a series of androstenedione analogs developed as aromatase inhibitors were studied using the Raptor program. The best model (N=47, q2=0.660, R2=0.719) showed contributions of the hydrophobic, hydrogen-bond-donating and hydrogen-bond-accepting fields to the activity. The model was also externally validated using 12 compounds (test set) not included in the model generation process. The statistical parameters from the model indicate that the data are well fitted and have good predictive ability. Thus it was possible to generate and to validate aromatase receptor surrogates through the prediction of relative free energies of aromatase inhibitors binding in receptor- modeling studies.

Keywords: 5D-QSAR, Aromatase, Androstenedione, Medicinal chemistry, Cancer

Rights & PermissionsPrintExport Cite as

Article Details

Year: 2009
Published on: 01 March, 2012
Page: [554 - 562]
Pages: 9
DOI: 10.2174/157018009789353464
Price: $65

Article Metrics

PDF: 3