Generic placeholder image

Letters in Drug Design & Discovery


ISSN (Print): 1570-1808
ISSN (Online): 1875-628X

QSAR Study of Androstenedione Analogs as Aromatase Inhibitors

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

Volume 6, Issue 8, 2009

Page: [554 - 562] Pages: 9

DOI: 10.2174/157018009789353464

Price: $65


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

Next »

Rights & Permissions Print Export Cite as
© 2023 Bentham Science Publishers | Privacy Policy