Comparison of Three Molecular Simulation Approaches for Cyclodextrin-Ibuprofen Complexation

Table 1

Recent researches about ibuprofen and CDs complexes.

CD	Binding energy (kcal/mol)	Method	Reference
β-CD	−16.90	MM/GBSA	[15]
β-CD	−6.31	Phase-solubility analysis	[13]
β-CD	−5.45	Phase-solubility analysis	[12]
HP--CD	−5.09
HP--CD (MS^a = 0.29)	−3.66	Phase-solubility analysis	[16]
-CD	−3.83	Titration calorimetry	[14]
β-CD	−5.59
-CD	−2.92
β-CD	−5.24	Titration calorimetry	[11]
HP--CD (MS = 0.62)	−4.55
HP--CD (MS = 0.87)	−5.05
HP--CD (in citric buffer)	−4.92	Titration calorimetry	[17]
HP--CD (in phosphate buffer)	−4.80
-CD (protonated)	−5.36	Fluorescence spectrometry	[18]
-CD (deprotonated)	−5.79
-CD	−5.41	Circular dichroism spectropolarimetry	[19]

MS: molar degrees of substitution.