Molecular Modeling of β‐Cyclodextrin Complexes with Nootropic Drugs

Real-time monitoring of the mechanism of ibuprofen-cationic dextran crystanule formation using crystallization process informatics system (CryPRINS)

“…Pure ibuprofen showed an onset of melting at 75.54 AE 0.88 C (Fig. 9A), similar to 74.85 C in our previous report (Abioye et al, 2014a) which is within the melting range of 75-78 C reported for ibuprofen in literature (Amato et al, 1992;Kyle, 2003). The melting process was well-defined with endothermic melting peak at 80.07 AE 0.67 C and enthalpy of fusion (DH) of 26.22 kJ/mol; followed by a degradation peak at 237.28 C. The melting peak is similar to 80.18 C reported by Kumar et al (2012).…”

“…The tertiary amine group with pK a 5.5 has little or no protonation while the quaternary amine with pK a 14.0 could be protonated but it is not accessible due to steric repulsion (Huguet et al, 1996). In a similar study, Amato et al (1992) reported the ability of Ddex to form network of hydrogen bonds with carboxylic acid groups by van der Waals forces of attraction. On the other hand ibuprofen with pKa 4.5-4.6 is only slightly ionized form at the conjugate formulation pH hence the probability of electrostatic interaction may be limited.…”

Thermodynamic Changes Induced by Intermolecular Interaction Between Ibuprofen and Chitosan: Effect on Crystal Habit, Solubility and In Vitro Release Kinetics of Ibuprofen

“…5a) showed a well-defined melting onset of 76.52±0.81°C (melting peak at 80.07±1.76°C; ΔH=29.77±1.89 J/g) corresponding to the reported valued in literature (75-78°C) (40,41). The decomposition peak was observed at 234.45 ± 7.11°C which corresponded to the mass loss at 235.80±4.09°C on TGA derivative curves (Fig.…”

Theoretical AM1 studies of inclusion complexes of heptakis(2‐O‐hydroxypropyl)‐β‐cyclodextrins with alkylated phenols

“…Although there have been many theoretical studies on the CD inclusion complexes by other investigators who used force field approaches [13][14][15][16][17][18][19][20][21][22][23][24][25], molecular dynamics methods [26 -32], or complete neglect of differential overlap (CNDO) methods with fixed geometries [33][34][35][36], these methods are unable to fully account for the inherent quantum mechanical effects, as the molecular mechanics and dynamics methods are based on the classical physics of balls and springs. The CNDO model is one of the earliest semiempirical methods and is too crude by modern-day standards.…”