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

被引：16

作者：

Anita, Yulia ^{[1
]}

Radifar, Muhammad ^{[2
]}

Kardono, Leonardus B. S. ^{[1
]}

Hanafi, Muhammad ^{[1
]}

Istyastono, Enade P. ^{[3
]}

机构：

[1] Indonesian Inst Sci, Res Ctr Chem, Komplek Puspiptek Serpon, Indonesia

[2] GadjahMada Univ, Grad Sch Biotechnol, Yogyakarta, Indonesia

[3] Sanata Dharma Univ, Fac Pharm, Pharmaceut Technol Lab, Yogyakarta, Indonesia

来源：

BIOINFORMATION | 2012年 / 8卷 / 19期

关键词：

Virtual screening; Estrogen receptor; Docking; Eugenol;

D O I：

10.6026/97320630008901

中图分类号：

Q [生物科学];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

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.

引用

页码：901 / 906

页数：6

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