Docking studies to evaluate mushrooms low molecular weight compounds as inhibitors of the anti-apoptotic protein BCL-2

Froufe, Hugo J.C.; Abreu, Rui M.V.; Barros, Lillian; Ferreira, Isabel C.F.R.

http://hdl.handle.net/10198/7840

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Authors

Froufe, Hugo J.C.

Abreu, Rui M.V.

Barros, Lillian

Ferreira, Isabel C.F.R.

Abstract(s)

Several reports indicate that mushrooms have the ability to promote apoptosis in tumour cell lines, but the mechanism of action is not quite well understood. Inhibition of the interaction between Bcl-2 (anti-apoptotic protein) and pro-apoptotic proteins could be an important step that leads to apoptosis. Therefore, the discovery of compounds with the capacity to inhibit Bcl-2 is an ongoing research topic on cancer therapy. Herein, Autodock4 virtual screening was applied to a dataset of 40 low molecular weight compounds present in mushrooms, using 3D Bcl-2 protein structure (PDB:2XA0) as target. Results suggested that steroids mainly ergosta-4,6,8(14),22-tetraen-3-one, lucidenic lactone, cerevisterol, ganoderic acid w and ganoderic acid x, with a binding energy lower than -10 kcal/mol, had the ability to interact with Bcl-2.

URI

http://hdl.handle.net/10198/7840

Citation

Froufe, Hugo J.C.; Abreu, Rui M.V.; Barros, Lillian; Ferreira, Isabel C.F.R. (2012). Docking studies to evaluate mushrooms low molecular weight compounds as inhibitors of the anti-apoptotic protein BCL-2. In International Congress on Natural Products Research on Global Change, Natural Products and Human Health/8th Joint Meeting of AFERP, ASP, GA, PSE and SIF. New York