2. Academic Validation
  3. Identification by Inverse Virtual Screening of magnolol-based scaffold as new tankyrase-2 inhibitors

Identification by Inverse Virtual Screening of magnolol-based scaffold as new tankyrase-2 inhibitors

  • Bioorg Med Chem. 2018 Aug 7;26(14):3953-3957. doi: 10.1016/j.bmc.2018.06.019.
Simone Di Micco 1,  Luana Pulvirenti 2,  Ines Bruno 1,  Stefania Terracciano 1,  Alessandra Russo 1,  Maria C Vaccaro 1,  Dafne Ruggiero 3,  Vera Muccilli 2,  Nunzio Cardullo 2,  Corrado Tringali 2,  Raffaele Riccio 1,  Giuseppe Bifulco 4
Affiliations

Affiliations

  • 1 Department of Pharmacy, University of Salerno, Via Giovanni Paolo II 132, 84084 Fisciano, Italy.
  • 2 Department of Chemical Sciences, University of Catania, Viale Andrea Doria 6, 95125 Catania, Italy.
  • 3 Department of Pharmacy, University of Salerno, Via Giovanni Paolo II 132, 84084 Fisciano, Italy; PhD Program in Drug Discovery and Development, University of Salerno, Via Giovanni Paolo II 132, I-84084 Fisciano, SA, Italy.
  • 4 Department of Pharmacy, University of Salerno, Via Giovanni Paolo II 132, 84084 Fisciano, Italy. Electronic address: bifulco@unisa.it.
PMID: 29934219 DOI: 10.1016/j.bmc.2018.06.019
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.

Keywords

Anti-cancer drugs; Biomimetic compounds; Inverse Virtual Screening; Tankyrase-2; Tankyrase-2 inhibitors.

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