Computer-aided Structure-based Design of 3,3'-Diallyl-[1,1'-biphenyl]- 4,4'- diol Analogs of Eugenol as Potential Ligands for Estrogen Receptor Alpha

DOI

10.2991/iccst-15.2015.16How to use a DOI?

Keywords

Drug design, estrogen receptor alpha, fragment-based, molecular docking, structure-based, virtual screening

Abstract

The SBVS protocols to identify ligands for estrogen receptor alpha (ER ) were retrospectively validated and could serve as a virtual tool to screen potential ER ligands. Subsequently, prospective virtual screen campaigns on eugenol analogs and their dimers were performed and have discovered 3,3'-diallyl-[1,1'-biphenyl]-4,4'-diol analogs of eugenol as the most potential ER fragment to be further developed. This article presents the design of 3,3'-diallyl-[1,1'-biphenyl]-4,4'-diol analogs of eugenol based on the comparison between the docked poses of ZINC01914469 as a reference compound and 3,3'-diallyl-[1,1'-biphenyl]-4,4'-diol analogs of eugenol. The designed compounds were selected based on the docking score using the validated SBVS protocols. The docking scores of the selected compounds revealed that these compounds were statistically similar or better than ZINC01914469.

Copyright

© 2015, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Enade Perdana Istyastono
AU  - Yulia Anita
AU  - Andini Sundowo
PY  - 2015/01
DA  - 2015/01
TI  - Computer-aided Structure-based Design of 3,3'-Diallyl-[1,1'-biphenyl]- 4,4'- diol Analogs of Eugenol as Potential Ligands for Estrogen Receptor Alpha
BT  - Proceedings of the 3rd International Conference on Computation for Science and Technology
PB  - Atlantis Press
SP  - 89
EP  - 91
SN  - 2352-538X
UR  - https://doi.org/10.2991/iccst-15.2015.16
DO  - 10.2991/iccst-15.2015.16
ID  - PerdanaIstyastono2015/01
ER  -