Structural Studies for Specific Binding Capacity of β‐Cyclodextrin with Ibuprofen |
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| Authors: | Wei Liu Yong Zhang Bing Zhao |
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| Institution: | 1. School of Pharmacy, Xinxiang Medical University, Eastern JinSui avenue, Xinxiang 453003, P. R. China;2. New Drug Research and Development Center, School of Pharmaceutical Science, Zhengzhou University, No. 100, KeXue avenue, Zhengzhou 450001, P. R. China;3. Institute of Biophysics, Chinese Academy of Sciences, 15 Datun Road, Chaoyang District, Beijing 100101, P. R. China |
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| Abstract: | Ibuprofen (Ibu) and β‐cyclodextrin (βCD) and its derivative (hydroxypropyl‐β‐cyclodextrin, HPβCD) complexes spatial geometry information were studyed. Firstly, phase solubility experiment was carried out for S‐(+)‐ibuprofen (SIbu) and cyclodextrins complex. The apparent stability constant (Kc) for 1:1 complexes are 1065 M‐1 (βCD) and 1476 M‐1 (HPβCD) respectively. Secondly, 1H NMR and two‐dimensional rotating‐frame overhauser effect spectroscopy (2D ROESY) were used for binding study, and confirmed that benzene ring of Ibu is deeply included into the cavity and racemic Ibu (RSIbu) can be discriminated by βCD or HPβCD. Finally, docking model was given by theoretical investigation. The model with ‐4.77 kcal/mol binding energy matches experimental structure. |
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| Keywords: | NMR ROESY Ibuprofen Molecular docking Host‐guest complex |
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