Molecular dynamics of prostaglandin F2.ALPHA.-cyclodextrin complexes in aqueous solution.

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The molecular dynamics of prostaglandin F (PGF) 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 in-dicated that the internal motion of the C16-C20 alkyl chain and the overall tumbling motion were predominantly reduced upon binding to α-and β-CyDs, respectively. Upon inclusion of PGF, 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-α-CyD and PGF-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.

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