米格列奈与天然存在的环糊精α、β和γ之间的主客体包合物：一种理论方法。
Host-guest Inclusion Complexes between Mitiglinide and the Naturally Occurring Cyclodextrins α, β, and γ: A Theoretical Approach.
作者信息
Al Azzam Khaldun Mohammad, Muhammad Ermafatiha
机构信息
Pharmacy Program, Batterjee Medical College for Science and Technology (BMC), 21442 Jeddah, Kingdom of Saudi Arabia.
School of Chemical Sciences, Universiti Sains Malaysia (USM), 11800 Penang, Malaysia.
出版信息
Adv Pharm Bull. 2015 Jun;5(2):289-91. doi: 10.15171/apb.2015.040. Epub 2015 Jun 1.
PURPOSE
The present study is aimed to study the host-guest inclusion complexation of the naturally occurring cyclodextrins (CDs), namely; (α-CD,β-CD, and γ-CD) with mitiglinide (MIT).
METHODS
Host-guest inclusion complexation was simulated using semi-empirical PM3 method.
RESULTS
The obtained results clearly indicate that the complexes formed are energetically favored in the presence of γ-CD (Ecomp = -17.884 kcal/mol) of the optimal configurations of (1:1) MIT/γ-CD inclusion complexes. Moreover, the results obtained reveal that the formation of more stable MIT/γ-CD complex compared to MIT/α-CD or MIT/β-CD complexes is primarily due to differences in intermolecular hydrogen bonding.
CONCLUSION
The present theoretical results may be informative to scientists who are devoting themselves to developing effective methods for enhancing the drug solubility.
目的
本研究旨在研究天然存在的环糊精（CDs），即α-环糊精、β-环糊精和γ-环糊精与米格列奈（MIT）的主客体包合作用。
方法
采用半经验PM3方法模拟主客体包合作用。
结果
所得结果清楚地表明，在（1:1）MIT/γ-环糊精包合复合物的最佳构型中，γ-环糊精（Ecomp = -17.884 kcal/mol）存在时形成的复合物在能量上更有利。此外，所得结果表明，与MIT/α-环糊精或MIT/β-环糊精复合物相比，MIT/γ-环糊精复合物形成更稳定的主要原因是分子间氢键的差异。
结论
目前的理论结果可能对致力于开发提高药物溶解度有效方法的科学家有参考价值。
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