Comparative study of molecular recognition of folic acid subunits with cyclodextrins.

•Pteroic acid and pterine, folic acid subunits, form complexes with cyclodextrins.•The most stable complex for pterine of 2:1 stoichiometry is formed for α−CD.•The most stable complex for pteroic acid of 2:1 stoichiometry is formed for β−CD.•Molecular modeling reveals change in conformation of pteroic acid upon complexation.•Folic acid complexes are less stable than those of its subunits.