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 |
| Uncontrolled Keywords: | antineoplastic agent; epidermal growth factor receptor kinase inhibitor; erlotinib; antineoplastic agent; epidermal growth factor receptor; protein binding; protein kinase inhibitor, antineoplastic activity; antiproliferative activity; Article; breast cancer; cancer chemotherapy; cancer inhibition; controlled study; drug binding; drug cytotoxicity; drug design; drug determination; drug screening; human; human cell; IC50; MCF-7 cell line; molecular docking; molecular dynamics; pharmacophore; priority journal; virtual drug screening; antagonists and inhibitors; binding site; cell proliferation; cell survival; chemistry; conformation; drug effect; female; molecular docking; molecular dynamics; structure activity relation; tumor cell line, Antineoplastic Agents; Binding Sites; Cell Line, Tumor; Cell Proliferation; Cell Survival; Drug Design; Female; Humans; Molecular Conformation; Molecular Docking Simulation; Molecular Dynamics Simulation; Protein Binding; Protein Kinase Inhibitors; Receptor, Epidermal Growth Factor; Structure-Activity Relationship |
| Subjects: | WP Gynecology |
| Depositing User: | eprints admin |
| Date Deposited: | 11 Dec 2018 14:09 |
| Last Modified: | 14 Aug 2019 08:51 |
| URI: | http://eprints.iums.ac.ir/id/eprint/6930 |
Actions (login required)
 |
View Item |
