Preparation, characterization, and molecular modeling of sesamol/β-cyclodextrin derivatives inclusion complexes

•Three inclusion complexes prepared effectively improved the solubility of sesamol.•The phenol hydroxyl group of sesamol first inserted into the cavity of β-CDs.•Hydrogen bonding and van der Waals forces stabilized the structure of complex.•Sesamol/ HP-β-CD inclusion complex showed higher antioxidant activity.•HP-β-CD was the optimal host molecule.