Title

Authors

Affiliation

¹Research Center for Chemistry, Indonesian Institute of Sciences, Komplek Puspiptek Serpong, Indonesia; ²Graduate School of Biotechnology, GadjahMada University, Yogyakarta, Indonesia; ³Pharmaceutical Technology Laboratory, Faculty of Pharmacy, Sanata Dharma University, Yogyakarta, Indonesia.

Email

enade@usd.ac.id; *Corresponding author

Article Type

Hypothesis

Date

Received September 08, 2012; Accepted September 13, 2012; Published October 01, 2012

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 a (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

Citation

Anita et al. Bioinformation 8(19): 901-906 (2012)
 

Edited by

P Kangueane

ISSN

0973-2063

Publisher

Biomedical Informatics

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.