(E)-4-(3-(3-(4-Methoxyphenyl)acryloyl)phenoxy)butyl 2-Hydroxybenzoate
نویسندگان
چکیده
A new hybrid compound of chalcone-salicylate (title compound) has been successfully synthesized using a linker mode approach under reflux condition. The structure the title established by spectroscopic analysis including UV-Vis, FT-IR, HRMS, 1D, and 2D NMR. Then, computational was also applied in this study through molecular docking MD simulation to explore its potency against breast cancer. results showed that exhibited more negative value binding free energy (−8.15 kcal/mol) than tamoxifen (−7.00 kcal/mol). In addition, no striking change positioning interacting residues recorded before after simulations. Based on studies, it can be predicted cytotoxic activity cancer ERα inhibition presumably developed as anticancer agent candidate.
منابع مشابه
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ژورنال
عنوان ژورنال: Molbank
سال: 2021
ISSN: ['1422-8599']
DOI: https://doi.org/10.3390/m1195