Mahernia, S. and Hassanzadeh, M. and Sharifi, N. and Mehravi, B. and Paytam, F. and Adib, M. and Amanlou, M. (2018) Structure-based pharmacophore design and virtual screening for novel potential inhibitors of epidermal growth factor receptor as an approach to breast cancer chemotherapy. Molecular Diversity, 22 (1). pp. 173-181.
Full text not available from this repository.Abstract
Cancer cells are described with features of uncontrolled growth, invasion and metastasis. The epidermal growth factor receptor subfamily of tyrosine kinases (EGFR-TK) plays a crucial regulatory role in the control of cellular proliferation and progression of various cancers. Therefore, its inhibition might lead to the discovery of a new generation of anticancer drugs. In the present study, structure-based pharmacophore modeling, molecular docking and molecular dynamics simulations were applied to identify potential hits, which exhibited good inhibition on the proliferation of MCF-7 breast cancer cell line and favorable binding interactions on EGFR-TK. Selected compounds were examined for their anticancer activity against the Michigan Cancer Foundation-7 (MCF-7) breast cancer cell line which overexpresses EGFR using the MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) tetrazolium reduction assay. Compounds 1 and 2, with an isoindoline-1-one core, induced significant inhibition of breast cancer cells proliferation with IC50 values 327 and 370 nM, respectively. © 2017, Springer International Publishing AG, part of Springer Nature.
| Item Type: | Article |
|---|---|
| Additional Information: | cited By 0 |
| Depositing User: | eprints admin |
| Date Deposited: | 05 Aug 2018 04:06 |
| Last Modified: | 05 Aug 2018 04:06 |
| URI: | http://eprints.iums.ac.ir/id/eprint/687 |
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