Beta‐Cyclodextrin Inclusion Complexes with Phenolic Synthetic Antioxidants: Synthesis, Spectroscopic Characterisation, Molecular Modeling, and Activity Efficiency

• DOI: 10.1002/slct.202405310
• Publication Date: 2025-03-08T18:01:58Z
• Authors: Amine Ez‐zoubi; Naima Boutahiri; Mohamed El fadili; Riham Sghyar; Somdutt Mujwar; Wafae Moustaid; Ayoub El‐Mrabet; Abdellah Farah
• Keywords: Molecular model

Abstract Butylated hydroxytoluene (BHT) and butylated hydroxyanisole (BHA) are synthetic phenolic antioxidants widely used as additives in the food industry. In this context, beta‐cyclodextrin (βCD) appears a suitable encapsulating agent due to its bioavailability, water solubility, high efficacy incorporating compounds. The inclusion complexes (ICs) prepared via co‐precipitation method, followed by freeze‐drying. 1 H NMR FTIR confirm formation of ICs. Molecular modeling, including molecular docking dynamics (MD) simulations, is conducted investigate interactions involved ICs their thermodynamic stability, respectively. Furthermore, effect on antioxidant evaluated through scavenging capacity DPPH. spectroscopic methods confirmed that BHT BHA successfully incorporated into βCD. revealed hydrogen bonds, with binding energies −5.76 −5.16 kcal mol −1 for BHT/βCD BHA/βCD, After performing MD simulations 100 ns, both demonstrated degree stability over time. DPPH assay showed an increase ability (IC 50 decreased from 68.82 53.32 µg mL ) but decrease efficiency increased 451.25 598.36 ).