Modeling and Prediction of Drug Dispersability in Polyvinylpyrrolidone-Vinyl Acetate Copolymer Using a Molecular Descriptor was written by De Boyace, Kevin;Buckner, Ira S.;Gong, Yuchuan;Ju, Tzu-chi Rob;Wildfong, Peter L. D.. And the article was included in Journal of Pharmaceutical Sciences (Philadelphia, PA, United States) in 2018.Product Details of 14984-68-0 This article mentions the following:
The expansion of a novel in silico model for the prediction of the dispersability of 18 model compounds with polyvinylpyrrolidone-vinyl acetate copolymer is described. The mol. descriptor R3m (at. mass weighted 3rd-order autocorrelation index) is shown to be predictive of the formation of amorphous solid dispersions at 2 drug loadings (15% and 75% weight/weight) using 2 preparation methods (melt quenching and solvent evaporation using a rotary evaporator). Cosolidified samples were characterized using a suite of anal. techniques, which included differential scanning calorimetry, powder X-ray diffraction, pair distribution function anal., polarized light microscopy, and hot stage microscopy. Logistic regression was applied, where appropriate, to model the success and failure of compound dispersability in polyvinylpyrrolidone-vinyl acetate copolymer. R3m had combined prediction accuracy greater than 90% for tested samples. The usefulness of this descriptor appears to be associated with the presence of heavy atoms in the mol. structure of the active pharmaceutical ingredient, and their location with respect to the geometric center of the mol. Given the higher electronegativity and at. volume of these types of atoms, it is hypothesized that they may impact the mol. mobility of the active pharmaceutical ingredient, or increase the likelihood of forming nonbonding interactions with the carrier polymer. In the experiment, the researchers used many compounds, for example, 1-(2-((4-Chlorophenyl)(phenyl)methoxy)ethyl)piperidine hydrochloride (cas: 14984-68-0Product Details of 14984-68-0).
1-(2-((4-Chlorophenyl)(phenyl)methoxy)ethyl)piperidine hydrochloride (cas: 14984-68-0) belongs to piperidine derivatives. Piperidine and its derivatives have become increasingly popular in many synthetic schemes. Several piperidine alkaloids isolated from natural herbs, were found to exhibit antiproliferation and antimetastatic effects on various types of cancers both in vitro and in vivo for example Piperine, Evodiamine, Matrine, Berberine and Tetrandine.Product Details of 14984-68-0
Referemce:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem