Department of Pharmacy, Sekolah Tinggi Ilmu Farmasi (STIFAR) Riau, Pekanbaru 28293, Indonesia
Department of Biomedical Engineering, Faculty of Engineering, King Mongkut’s Institute of Technology Ladkrabang, Bangkok 10520, Thailand
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Riau, Pekanbaru 28293, Indonesia
Author to whom correspondence should be addressed.
Molbank 2021, 2021(1), M1195; https://doi.org/10.3390/M1195
Received: 22 February 2021 / Revised: 1 March 2021 / Accepted: 2 March 2021 / Published: 9 March 2021
(This article belongs to the Section Organic Synthesis)
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.