Scaffold hopping via ANCHOR.QUERY: β-lactams as potent p53-MDM2 antagonists

S. Shaabani; C. G. Neochoritis; A. Twarda-Clapa; B. Musielak; T. A. Holak; A. Dömling

doi:10.1039/C7MD00058H

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Scaffold hopping via ANCHOR.QUERY: β-lactams as potent p53-MDM2 antagonists†‡

S. Shaabani,^ab C. G. Neochoritis,^a A. Twarda-Clapa,^cd B. Musielak,^e T. A. Holak^de and A. Dömling

*^a

Author affiliations

* Corresponding authors

^a Department of Drug Design, University of Groningen, The Netherlands
E-mail: a.s.s.domling@rug.nl

^b Faculty of Chemistry, Shahid Beheshti University, Tehran, Iran

^c Faculty of Biochemistry, Biophysics and Biotechnology, Jagiellonian University, Krakow, Poland

^d Malopolska Centre of Biotechnology, Jagiellonian University, Krakow, Poland

^e Department of Chemistry, Jagiellonian University, Krakow, Poland

Abstract

Using the pharmacophore-based virtual screening platform ANCHOR.QUERY, we morphed our recently described Ugi-4CR scaffold towards a β-lactam scaffold with potent p53-MDM2 antagonizing activities. 2D-HSQC and FP measurements confirm potent MDM2 binding. Molecular modeling studies were used to understand the observed SAR in the β-lactam series.

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Article information

DOI: https://doi.org/10.1039/C7MD00058H
Article type: Research Article
Submitted: 01 Feb 2017
Accepted: 08 Mar 2017
First published: 15 Mar 2017

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Med. Chem. Commun., 2017,8, 1046-1052

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Scaffold hopping via ANCHOR.QUERY: β-lactams as potent p53-MDM2 antagonists

S. Shaabani, C. G. Neochoritis, A. Twarda-Clapa, B. Musielak, T. A. Holak and A. Dömling, Med. Chem. Commun., 2017, 8, 1046 DOI: 10.1039/C7MD00058H

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Scaffold hopping via ANCHOR.QUERY: β-lactams as potent p53-MDM2 antagonists†‡

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Scaffold hopping via ANCHOR.QUERY: β-lactams as potent p53-MDM2 antagonists

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