Determination of co-crystal phase purity by mid infrared spectroscopy and multiple curve resolution.

Multivariate Curve Resolution (MCR) was used to determine the phase purity of pharmaceutical co-crystals from mid infrared spectra. An in-silico coformer screening was used to choose one of ten potential coformers. This analysis used quantum chemistry simulation to predict which coformers are thermodynamically inclined to form cocrystals with the model drug, hydrochlorothiazide.

Surface-Activated Fibre-Like SBA-15 as Drug Carriers for Bone Diseases.

Here, we report an inorganic hexagonally ordered mesoporous fibre-like carrier made of silica as an effective drug delivery system with mineralisation potential. Fibre-like SBA-15 has been modified by employing a simple surface activation (rehydroxylation) procedure. The surface-rehydroxylated fibre-like SBA-15 (SBA-15-R) was used to investigate the possible mechanism of hydroxyapatite (HA) nucleation and deposition onto silica's surface after immersion in simulated body fluid (SBF).

Crystal Nucleation of Tolbutamide in Solution: Relationship to Solvent, Solute Conformation, and Solution Structure.

The influence of the solvent in nucleation of tolbutamide, a medium-sized, flexible and polymorphic organic molecule, has been explored by measuring nucleation induction times, estimating solvent-solute interaction enthalpies using molecular modelling and calorimetric data, probing interactions and clustering with spectroscopy, and modelling solvent-dependence of molecular conformation in solution. The nucleation driving force required to reach the same induction time is strongly solvent-dependent, increasing in the order: acetonitrile View Article and Find Full Text PDF

Influence of solvent on crystal nucleation of risperidone.

Over 2100 induction time experiments were carried out for the medium-sized, antipsychotic drug molecule, risperidone in seven different organic solvents. To reach the same induction time the required driving force increases in the order: cumene, toluene, acetone, ethyl acetate, methanol, propanol, and butanol, which reasonably well correlates to the interfacial energies as determined within classical nucleation theory. FTIR spectroscopy has been used to investigate any shifts in the spectra and to estimate the interaction of solute and solvent at the corresponding site.

Investigating the role of solvent-solute interaction in crystal nucleation of salicylic acid from organic solvents.

In previous work, it has been shown that the crystal nucleation of salicylic acid (SA) in different solvents becomes increasingly more difficult in the order: chloroform, ethyl acetate acetonitrile, acetone, methanol, and acetic acid. In the present work, vibration spectroscopy, calorimetric measurements, and density functional theory (DFT) calculations are used to reveal the underlying molecular mechanisms. Raman and infrared spectra suggest that SA exists predominately as dimers in chloroform, but in the other five solvents there is no clear evidence of dimerization.

Bioactive silica-based drug delivery systems containing doxorubicin hydrochloride: in vitro studies.

This study reports the applicability of sol-gel derived silica and silica-polydimethylsiloxane (silica-PDMS) composites as a potential bioactive implantable drug delivery system for doxorubicin hydrochloride (DOX). These composites also contain calcium chloride (CaCl(2)) and triethylphosphate as precursors of Ca(2+) and (PO(4))(3-) ions. These composites were immersed for 20 days in a simulated body fluid (SBF) at 37°C to study the release rate of the DOX, dissolution of the silica and the formation of hydroxyapatite on the composites' surface.

Unravelling the specific site preference in doping of calcium hydroxyapatite with strontium from ab initio investigations and Rietveld analyses.

Strontium can be substituted into the calcium sublattice of hydroxyapatite without a solubility limit. However, recent ab initio simulations carried out at 0 K report endothermic nature of this process. There is also striking discrepancy between experimentally observed preference of Sr doping at Ca-II sites and the first principles calculations, which indicate that a Ca-I site is preferred energetically for the Sr substitution.

Silica xerogel-hydrogen peroxide composites: their morphology, stability, and antimicrobial activity.

Hydrogen peroxide was incorporated into silica xerogel matrix over the concentration range from 3.8 to 68.0 wt% via the sol-gel route.