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Bioinformation. 2012; 8(19): 901–906.
Published online 2012 October 1. doi:  10.6026/97320630008901
PMCID: PMC3488830

Structure-based design of eugenol analogs as potential estrogen receptor antagonists


Eugenol is an essential oil mainly found in the buds and leaves of clove (Syzygium aromaticum (L.) Merrill and Perry), which has been reported to have activity on inhibition of cell proliferation and apoptosis induction in human MCF-7 breast cancer cells. This biological activity is correlated to its activity as an estrogen receptor antagonist. In this article, we present the construction and validation of structure-based virtual screening (SBVS) protocols to identify the potent estrogen receptor α (ER) antagonists. The selected protocol, which gave acceptable enrichment factors as a virtual screening protocol, subsequently used to virtually screen eugenol, its analogs and their dimers. Based on the virtual screening results, dimer eugenol of 4-[4-hydroxy-3-(prop-2-en-1- yl)phenyl]-2-(prop-2-en-1-yl)phenol is recommended to be developed further in order to discover novel and potent ER antagonists.

Keywords: Virtual screening, Estrogen receptor, Docking, Eugenol

Articles from Bioinformation are provided here courtesy of Biomedical Informatics Publishing Group