2. Academic Validation
  3. 2,3-Dihydrobenzofuran privileged structures as new bioinspired lead compounds for the design of mPGES-1 inhibitors

2,3-Dihydrobenzofuran privileged structures as new bioinspired lead compounds for the design of mPGES-1 inhibitors

  • Bioorg Med Chem. 2016 Feb 15;24(4):820-6. doi: 10.1016/j.bmc.2016.01.002.
Simone Di Micco 1,  Carmela Spatafora 2,  Nunzio Cardullo 2,  Raffaele Riccio 1,  Katrin Fischer 3,  Carlo Pergola 3,  Andreas Koeberle 3,  Oliver Werz 3,  Malik Chalal 4,  Dominique Vervandier-Fasseur 4,  Corrado Tringali 2,  Giuseppe Bifulco 5
Affiliations

Affiliations

  • 1 Dipartimento di Farmacia, Università di Salerno, via Giovanni Paolo II, 132, 84084 Fisciano (SA), Italy.
  • 2 Dipartimento di Scienze Chimiche, Università degli Studi di Catania, Viale A. Doria 6, I-95125 Catania, Italy.
  • 3 Department of Pharmaceutical/Medicinal Chemistry, Institute of Pharmacy, Friedrich-Schiller-University Jena, 07743 Jena, Germany.
  • 4 ICMUB, UMR 6302, Université de Bourgogne, 21000 Dijon, France.
  • 5 Dipartimento di Farmacia, Università di Salerno, via Giovanni Paolo II, 132, 84084 Fisciano (SA), Italy. Electronic address: bifulco@unisa.it.
PMID: 26777299 DOI: 10.1016/j.bmc.2016.01.002
Abstract

2,3-Dihydrobenzofurans are proposed as privileged structures and used as chemical platform to design small compound libraries. By combining molecular docking calculations and experimental verification of biochemical interference, we selected some potential inhibitors of microsomal prostaglandin E2 synthase (mPGES)-1. Starting from low affinity natural product 1, by our combined approach we identified the compounds 19 and 20 with biological activity in the low micromolar range. Our data suggest that the 2,3-dihydrobenzofuran derivatives might be suitable bioinspired lead compounds for development of new generation mPGES-1 inhibitors with increased affinity.

Keywords

2,3-Dihydrobenzofuran privileged structure; Cancer; Inflammation; Molecular docking; mPGES-1 inhibitors.

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