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

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.
Anti-cancer drugs; Biomimetic compounds; Inverse Virtual Screening; Tankyrase-2; Tankyrase-2 inhibitors; Biochemistry; Molecular Medicine; Molecular Biology; 3003; Drug Discovery3003 Pharmaceutical Science; Clinical Biochemistry; Organic Chemistry
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/20.500.11769/357826
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