ChemT, an open-source software for building template-based chemical libraries

• Author(s): Abreu, Rui M.V. ; Froufe, Hugo J.C. ; Daniel, Pedro O.M. ; Queiroz, Maria João R.P. ; Ferreira, Isabel C.F.R.
• Date: 2011
• Persistent ID: http://hdl.handle.net/10198/6231
• Origin: Biblioteca Digital do IPB
• Subject(s): Mushrooms; Nutraceuticals; Breast cancer; Molecular Docking; AutoDock4
• Document Type: Article
• Language: English

Description

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.