The natural product magnolol (1) and a selection of its bioinspired derivatives 2–5, were investigated by Inverse Virtual Screening in order to identify putative biological targets from a panel of 308 proteins involved in cancer processes. By this in silico analysis we selected tankyrase-2 (TNKS2), casein kinase 2 (CK2) and bromodomain 9 (Brd9) as potential targets for experimental evaluations. The Surface Plasmon Resonance assay revealed that 3–5 present a good affinity for tankyrase-2, and, in particular, 3 showed an antiproliferative activity on A549 cells higher than the well-known tankyrase-2 inhibitor XAV939 used as reference compound.
|Titolo:||Identification by Inverse Virtual Screening of magnolol-based scaffold as new tankyrase-2 inhibitors|
|Data di pubblicazione:||2018|
|Appare nelle tipologie:||1.1 Articolo in rivista|
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|49_Inverse_Virtual _Screening_Magnolol_scaffold_Bio_Med_Chem_2018.pdf||Versione Editoriale (PDF)||Administrator|