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3-Acyl-5-hydroxybenzofuran derivatives as potential anti-estrogen breast cancer agents: A combined experimental and theoretical investigation
- Source :
- Bioorganic & Medicinal Chemistry Letters. 23:4617-4621
- Publication Year :
- 2013
- Publisher :
- Elsevier BV, 2013.
-
Abstract
- we first report the application of 3-acyl-5-hydroxybenzofurans as a scaffold to develop potential drugs for breast cancer. seven novel derivative compounds were synthesized by using a microwave-assisted synthesis method. those compounds exhibited different antiproliferation against human breast cancer mcf-7 cells, with the best activity of ic50=43.08 mu m for compound 1. a quantum mechanics polarized ligand docking (qpld) study was carried out to investigate the binding interactions between these compounds and estrogen receptor alpha (er alpha). the simulation results showed that the trend of receptor-ligand binding interactions was same as that of their antiproliferative activities. a detailed analysis indicated that compound 1 possesses the highest van der waals and hydrogen bond interactions compared to the other six compounds and better inhibitors are achievable by enhancing the hydrogen bond interactions. based on these results, we addressed that 3-acyl-5-hydroxybenzofuran is an attractive scaffold for designing drugs against breast cancer. (c) 2013 elsevier ltd. all rights reserved.
- Subjects :
- Antineoplastic Agents, Hormonal
Stereochemistry
Clinical Biochemistry
Pharmaceutical Science
Anti estrogen
Breast Neoplasms
Hydroxylation
Biochemistry
symbols.namesake
Breast cancer
Cell Line, Tumor
Drug Discovery
medicine
Humans
Molecular Biology
IC50
Benzofurans
Cell Proliferation
Molecular Structure
Hydrogen bond
Chemistry
Organic Chemistry
Estrogen Receptor alpha
medicine.disease
Docking (molecular)
MCF-7 Cells
symbols
Quantum Theory
Molecular Medicine
Female
van der Waals force
Estrogen receptor alpha
Human breast
Subjects
Details
- ISSN :
- 0960894X
- Volume :
- 23
- Database :
- OpenAIRE
- Journal :
- Bioorganic & Medicinal Chemistry Letters
- Accession number :
- edsair.doi.dedup.....25a73734cafd8ddff63e6de7a87031b6