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Title: ChemT, an open-source software for building template-based chemical libraries
Authors: Abreu, Rui M.V.
Froufe, Hugo J.C.
Daniel, Pedro O.M.
Queiroz, Maria João R.P.
Ferreira, Isabel C.F.R.
Keywords: Mushrooms
Breast cancer
Molecular Docking
Issue Date: 2011
Publisher: Taylor & Francis
Citation: Abreu, Rui M. V.; Froufe, Hugo J. C.; Daniel, Pedro O.M.; Queiroz, Maria-João R. P.; Ferreira, Isabel C.F.R. (2011) - ChemT, an open-source software for building template-based chemical libraries. SAR and QSAR Environmental Research. ISSN 1029-046X. 22:5-6, p. 603-610
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.
Peer review: yes
ISSN: 1029-046X
Appears in Collections:BB - Artigos em Revistas Indexados ao ISI/Scopus

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