Molecular Dynamics of Prostaglandin F_<2α>-Cyclodextrin Complexes in Aqueous Solution

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The molecular dynamics of prostaglandin F_<2α> (PGF_<2α>) and its α- and β-cyclodextrin (α- and β-CyD) complexes in aqueous solution were investigated by means of carbon-13 nuclear relaxation measurements. Some reorientation times calculated for PGF_<2α> in-dicated that the internal motion of the C_<16>-C_<20> alkyl chain and the overall tumbling motion were predominantly reduced upon binding to α-and β-CyDs, respectively. Upon inclusion of PGF_<2α>, the internal motion of primary alcohol groups slowed down by a factor of 6 in α-CyD and by a factor of 2 in β-CyD, in comparison with the overall motions. The stability of the inclusion complexes is discussed on the basis of dynamic coupling between the molecular motions of the host and guest molecules. Dynamic coupling coefficients of 0.12 and 0.75 were obtained for the PGF_<2α>-α-CyD and PGF_<2α>-β-CyD systems, respectively, indicating a greater dynamic rigidity for the β-CyD complex as compared with the α-CyD complex. On the basis of these observations, different inclusion modes are proposed in the α- and β-CyD complexes.
公益社団法人日本薬学会の論文
1980-07-25