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.
Identification by Inverse Virtual Screening of magnolol-based scaffold as new tankyrase-2 inhibitors
Pulvirenti, Luana;Muccilli, Vera;Cardullo, Nunzio;Tringali, Corrado;
2018-01-01
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.File | Dimensione | Formato | |
---|---|---|---|
49_Inverse_Virtual _Screening_Magnolol_scaffold_Bio_Med_Chem_2018.pdf
solo gestori archivio
Tipologia:
Versione Editoriale (PDF)
Dimensione
830.28 kB
Formato
Adobe PDF
|
830.28 kB | Adobe PDF | Visualizza/Apri |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.