Lopata A, Darvas F, Stadler-Szóke A, Szejtli J
J Pharm Sci. 1985 Feb;74(2):211-3. doi: 10.1002/jps.2600740223.
Quantitative structure-stability relationships (QSSRs) are formulated for the inclusion complexation of 17 barbituric acid derivatives with alpha- and beta-cyclodextrin. The variation in the complex stability constants K alpha and K beta is found to be partly accounted for by the molar refractivity or the hydrophobicity of the substituent R1 at position 5 of the barbiturate ring. In addition, K alpha also depends upon whether or not R1 is branching or cyclic, and K beta also depends upon whether the guest molecule is a barbiturate or a thiobarbiturate. The results suggest that in alpha-cyclodextrin-barbiturate complexes the cyclodextrin cavity includes only R1, while in beta-cyclodextrin complexes both R1 and (part of) the barbiturate ring are included. This complexation model is compared with those proposed by other authors.
针对17种巴比妥酸衍生物与α-和β-环糊精的包合络合作用，建立了定量结构-稳定性关系（QSSR）。发现络合稳定常数Kα和Kβ的变化部分可由巴比妥酸环5位取代基R1的摩尔折射率或疏水性来解释。此外，Kα还取决于R1是否为支链或环状结构，而Kβ还取决于客体分子是巴比妥酸还是硫代巴比妥酸。结果表明，在α-环糊精-巴比妥酸络合物中，环糊精空腔仅包含R1，而在β-环糊精络合物中，R1和（部分）巴比妥酸环均被包含在内。将该络合模型与其他作者提出的模型进行了比较。
