Difference in the complexation of cholesterol with β-cyclodextrin derivatives: A combined theoretical and experimental study

•Hydroxypropyl-β-cyclodextrin (HP-β-CD) formed a strong complex with cholesterol.•Complexes were stabilized mostly by van der Waals force and hydrogen bonds.•HP-β-CD and sulfobutyl ether-β-CD formed two moderate hydrogen bonds with cholesterol.•Only one weak hydrogen bond was found between cholesterol and methyl-β-cyclodextrin.•Efficiency of cholesterol removal by HP-β-CD was significantly higher than β-CD.