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(E)-4-(3-(3-(4-methoxyphenyl)acryloyl)phenoxy)butyl 2-hydroxybenzoate
Author(s)
Ikhtiarudin, Ihsan
Dona, Rahma
Frimayanti, Neni
Utami, Rahayu
Susanti, Emma
Mentari, Mentari
Nurmaida, Nurmaida
Agistia, Nesa
Herfindo, Noval
Zamri, Adel
Date Issued
January 1, 2021
Type
Short Survey
Abstract
A new hybrid compound of chalcone-salicylate (title compound) has been successfully synthesized using a linker mode approach under reflux condition. The structure of the title compound has been established by spectroscopic analysis including UV-Vis, FT-IR, HRMS, 1D, and 2D NMR. Then, computational approach was also applied in this study through molecular docking and MD simulation to explore its potency against breast cancer. The results of the molecular docking study showed that the title compound exhibited more negative value of binding free energy (−8.15 kcal/mol) than tamoxifen (−7.00 kcal/mol). In addition, no striking change in the positioning of the interacting residues was recorded before and after the MD simulations. Based on the studies, it can be predicted that the title compound has a cytotoxic activity potency against breast cancer through ERα inhibition and it presumably can be developed as anticancer agent candidate.
Citation
Molbank, 2021(1), 2021