Breast cancer is one of the different types of cancer that most affect women around the world. Clinically breast cancer is characterized as the presence or absence of hormone receptors and as to the hyper-expression (or not) of the protein HER2 (Epidermal Growth Factor Receptor Human Type 2). As signal transduction pathways are upregulated in many tumor cells, protein kinase inhibitors targeting these regulated pathways are attractive candidates for the search for new cancer therapies. An important class of compounds that has been outstanding for the planning and development of new drugs are the acridine derivatives, where more and more studies show that this class has promising activities for the therapeutic innovation of different diseases. In this study spiro-acridine derivatives (AMTAC-01 and AMTAC-02) that have potential activity antitumoral on the MCF-7 (breast adenocarcinoma) line with a GI50 (concentration of the compound that inhibits 50% cell growth) of 2.09 and 0.69 μm respectively were subjected to energy minimization and Molecular Docking calculations in HER2 and EGFR with the software Molegro Virtual Docker. The results showed that spiro-acridine derivatives fit well into the active site of the EGFR and HER2 and also interact with the active site residues that appear to be important for their biological activity. Therefore, spiro-acridine derivatives may be a dual inhibitor of EGFR/HER2 and may be used as potential candidates for anticancer drugs, specifically as HER2-positive breast cancer agents.
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In silico evaluation of spiro-acrydine derivatives as potential inhibitors of the receptor of human epidermic growth factor (HER2)/ Epidermic Growth Factor receiver (EGFR)
Published: 07 December 2017 by MDPI in MOL2NET'17, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 3rd ed. congress NICEXSM-03: North-Ibero-American Congress on Exp. & Simul. Methods, Valencia, Bilbao, Spain-Paraiba, Brasil-Miami, USA, 2017
Keywords: breast cancer; spiro-acridines; docking; dual inhibitor