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|Title:||Using molecular docking to investigate the anti-breast cancer activity of low molecular weight compounds present on wild mushrooms.|
|Author:||Froufe, Hugo J.C.|
Abreu, Rui M.V.
Ferreira, Isabel C.F.R.
|Publisher:||Taylor & Francis|
|Citation:||Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.R.R. (2011) - Using molecular docking to investigate the anti-breast cancer activity of low molecular weight compounds present on wild mushrooms. SAR and QSAR Environmental Research. ISSN 1062-936X. 22:3-4, p. 315-328|
|Abstract:||Mushrooms represent an unlimited source of compounds with antitumor and immunostimulating properties and mushroom intake as been shown to reduce the risk of breast cancer. A large number of LMW (low molecular weight) compounds present in mushrooms have been identified including: phenolic acids, flavonoids, tocopherols, carotenoids, sugars and fatty acids. In order to evaluate which wild mushroom LMW compounds may be involved in anti-breast cancer activity we selected a representative dataset of 43 LMW compounds and performed molecular docking against 3 known protein targets involved in breast cancer (Aromatase, Estrone Sulfatase and 17β-HSD-1) using AutoDock4 as docking software. The estimated inhibition constants for all LMW compounds were determined and the potential structure-activity relationships for the compounds with the best estimated inhibition constants are discussed for each compound family. 4-O-caffeoylquinic, naringin and lycopene stand out as the top ranked potential inhibitors for Aromatase, Estrone Sulfatase and 17β-HSD1, respectively, and the 3-D docked conformation for these compounds are discussed in detail. This information provides several interesting starting points for further development of Aromatase, Estrone Sulfatase and 17β-HSD1 inhibitors.|
|Appears in Collections:||BB - Artigos em Revistas Indexados ao ISI/Scopus|
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