Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/8371
Title: Combining Computational and Biochemical Studies for a Rationale on the Anti-Aromatase Activity of Natural Polyphenols
Authors: Neves, Marco A. C. 
Dinis, Teresa C. P. 
Colombo, Giorgio 
Melo, M. Luísa Sá e 
Issue Date: 2007
Citation: ChemMedChem. 2:12 (2007) 1750-1762
Abstract: Aromatase, an enzyme of the cytochrome P450 family, is a very important pharmacological target, particularly for the treatment of breast cancer. The anti-aromatase activity of a set of natural polyphenolic compounds was evaluated in vitro. Strong aromatase inhibitors including flavones, flavanones, resveratrol, and oleuropein, with activities comparable to that of the reference anti-aromatase drug aminoglutethimide, were identified. Through the application of molecular modeling techniques based on grid-independent descriptors and molecular interaction fields, the major physicochemical features associated with inhibitory activity were disclosed, and a putative virtual active site of aromatase was proposed. Docking of the inhibitors into a 3D homology model structure of the enzyme defined a common binding mode for the small molecules under investigation. The good correlation between computational and biological results provides the first rationalization of the anti-aromatase activity of polyphenolic compounds. Moreover, the information generated in this approach should be further exploited for the design of new aromatase inhibitors.
URI: http://hdl.handle.net/10316/8371
DOI: 10.1002/cmdc.200700149
Rights: openAccess
Appears in Collections:FFUC- Artigos em Revistas Internacionais

Files in This Item:
File Description SizeFormat
obra.pdf926.53 kBAdobe PDFView/Open
Show full item record

SCOPUSTM   
Citations

26
checked on Feb 18, 2020

WEB OF SCIENCETM
Citations 5

27
checked on Oct 2, 2021

Page view(s) 50

408
checked on Oct 21, 2021

Download(s) 20

1,011
checked on Oct 21, 2021

Google ScholarTM

Check

Altmetric

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.