Molecular dynamics simulation and NMR investigation of the association of the β-blockers atenolol and propranolol with a chiral molecular micelle

•Propranolol and atenolol binding to a chiral molecular micelle were investigated.•Propranolol enantiomers inserted their aromatic rings into the micelle core.•(S)-propranolol bound more strongly to the molecular micelle than (R)-propranolol.•(S)-propranolol formed multiple H-bonds with the molecular micelle headgroups.•Atenolol enantiomers bound near the surface of the molecular micelle.