Identification by Inverse Virtual Screening of magnolol-based scaffold as new tankyrase-2 inhibitors.
Basic Information
ID: ALA4229413
Journal: Bioorg Med Chem
Title: Identification by Inverse Virtual Screening of magnolol-based scaffold as new tankyrase-2 inhibitors.
Authors: Di Micco S, Pulvirenti L, Bruno I, Terracciano S, Russo A, Vaccaro MC, Ruggiero D, Muccilli V, Cardullo N, Tringali C, Riccio R, Bifulco G.
Abstract: 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.
CiteXplore: 29934219
DOI: 10.1016/j.bmc.2018.06.019
Patent ID: ┄