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
Enade Perdana Istyastono, Yulia Anita, Andini Sundowo · Advances in computer science research · 2015
The SBVS protocols to identify ligands for estrogen receptor alpha (ERα) were retrospectively validated and could serve as a virtual tool to screen potential ERα 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 ERα 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.