Understanding the Interaction of Gluconamides and Gluconates with Amino Acids in Hair Care.

A hair care mixture formed from a gluconamide derivative and 3-hydroxypropyl ammonium gluconate is known to strengthen hair fibers; however, the mechanism by which the mixture affects hair is unknown. To give insight into the aggregation of the target gluconamide and potential interactions between the gluconate-derived mixture and hair fibers, a range of systems were characterized by X-ray crystallography namely two polymorphic forms of the target gluconamide and three salts of 3-hydroxypropylammonium with sulfuric acid, methane sulfonic acid, and oxalic acid. The gluconamide proves to aggregate and becomes a supramolecular gelator in aniline and benzyl alcohol solution. The resulting gels were characterized by rheology, scanning electron microscopy, proton nuclear magnetic resonance, Fourier transform infrared spectroscopy, and powder X-ray diffraction.

Prediction and Preparation of Coamorphous Phases of a Bislactam.

The effectiveness of a partial least squares-discriminant analysis coamorphous prediction model was tested using coamorphous screening data for a promising coamorphous former, the dimer of N-vinyl(caprolactam) (bisVCap) with a range of active pharmaceutical ingredients. The prediction model predicted 71% of the systems correctly. An experimental coamorphous screen was performed with this coformer with 13 different active pharmaceutical ingredients, and the results were compared to the predictions from the model. A total of 85% of the systems were correctly predicted. Stability assessments of three coamorphous systems showed that the prediction model score did not strongly correlate with the stability of the coamorphous material. The model performed well with small-molecule coformers, such as bisVCap, despite the difference in structure and properties compared to the amino-acid-based model training set.

Structure and hydration of polyvinylpyrrolidone-hydrogen peroxide.

The structure of the commercially important polyvinylpyrrolidone-hydrogen peroxide complex can be understood by reference to the co-crystal structure of a hydrogen peroxide complex and its mixed hydrates of a two-monomer unit model compound, bisVP·2H2O2. The mixed hydrates involve selective water substitution into one of the two independent hydrogen peroxide binding sites.

Predictive identification of co-formers in co-amorphous systems.

This work aims to understand the properties of co-formers that form co-amorphous pharmaceutical materials and to predict co-amorphous system formation. A partial least square - discriminant analysis (PLS-DA) was performed using known co-amorphous systems described by 36 variables based on the properties of the co-former and the binding energy of the system. The PLS-DA investigated the propensity to form co-amorphous material of the active pharmaceutical ingredients: mebendazole, carvedilol, indomethacin, simvastatin, carbamazepine and furosemide in combination with 20 amino acid co-formers. The variables that were found to favour the propensity to form co-amorphous systems appear to be a relatively large value for average molecular weight and the sum of the difference between hydrogen bond donors and hydrogen bond acceptors for both components, and a relatively small or negative value for excess enthalpy of mixing, excess enthalpy of hydrogen bonding and the difference in the Hansen parameter for hydrogen bonding of the coformer and the active pharmaceutical ingredient (API). To test the predictive power of this model, 29 potential co-formers were used to form either co-amorphous or crystalline two-component materials with mebendazole. Of these 29 two-component systems, the co-amorphous nature of a total of 26 materials was correctly predicted by the model, giving a predictive hit rate of 90 %.