Computer-aided identification of novel anticancer compounds with a possible dual HER1/HER2 inhibition mechanism

Elseginy, Samia A., Lazaro, Glorianne, Nawwar, Galal A. M., Amin, Kamilia M., Hiscox, Stephen E. ORCID: https://orcid.org/0000-0003-0105-2702 and Brancale, Andrea ORCID: https://orcid.org/0000-0002-9728-3419 2015. Computer-aided identification of novel anticancer compounds with a possible dual HER1/HER2 inhibition mechanism. Bioorganic and Medicinal Chemistry Letters 25 (4) , pp. 758-762. 10.1016/j.bmcl.2014.12.095

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Abstract

HER1 and HER2 are frequently overexpressed in human tumors where they drive cellular proliferation. For this reason they are considered important targets in anticancer therapy with dual HER1/HER2 inhibitors being recently approved and marketed. In this paper we report the identification of a series of compounds with anticancer activity by a combined virtual screening approach on the kinase domains of HER1 and HER2. 6 hit compounds that present a sub- or low-micromolar activity in two cell-based assays, were initially identified and a subsequent design cycle led to the synthesis of a compound with nanomolar activity in the cell-based assays.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Pharmacy Biosciences
Additional Information:	Available online 6 January 2015 Released with a Creative Commons Attribution Non-Commercial No Derivatives License (CC BY-NC-ND)
Publisher:	Elsevier
ISSN:	0960-894X
Date of First Compliant Deposit:	30 March 2016
Date of Acceptance:	31 December 2014
Last Modified:	12 Nov 2024 22:30
URI:	https://orca.cardiff.ac.uk/id/eprint/74486

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