The purpose of the present study was to determine the thermodynamic stability orders of co-crystals by co-crystal former (CCF) exchange reactions. Caffeine (CA) was employed as a model drug. The CCF exchange reaction was performed by liquid-assisted grinding using ethanol. When oxalic acid (OX) was added to CA-citric acid co-crystal (CA-CI), CA-CI converted to CA-OX, suggesting that CA-OX is more stable than CA-CI. The stability orders of other co-crystals were determined in the same manner. The stability order of CA co-crystals was determined as CA-OX≈CA-p-hydroxybenzoic acid (HY)>CA-CI>CA-malonic acid>CA-maleic acid. The stability order correlated with the difference in hydrogen bond energy estimated in silico, except for CA-HY. The π-π stacking in CA-HY was suggested as a reason for this discrepancy. The CCF exchange reaction was demonstrated as a useful method to determine the stability order of co-crystals, which can be used for the validation of in silico parameters to predict co-crystal formation.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1248/cpb.c14-00480 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Higher stability of nanophase GdO-CeO upon 400 keV Kr ion irradiation over bulk: role of defect annealing across grain boundaries.
Phys Chem Chem Phys
January 2025
Department of Physics, Indian Institute of Technology (IIT) Delhi, New Delhi 110016, India.
The concept of inert matrix fuel (IMF) has been proposed to utilize the energetic value of Pu and transmute minor actinides in nuclear reactors. In order to offset the initial reactivity of nuclear fuel, gadolinium (Gd) is employed as a burnable poison, owing to its high neutron absorption cross-section. To gain insights into the radiation stability and influence of grain boundaries on irradiation behaviour, 5 mol% Gd-doped ceria samples, sintered at varying temperatures, were subjected to irradiation using 400 Kr ions.
View Article and Find Full Text PDFHyperspectral estimation of chlorophyll density in winter wheat using fractional-order derivative combined with machine learning.
Front Plant Sci
January 2025
College of Agriculture, Shanxi Agricultural University, Taigu, Shanxi, China.
Chlorophyll density (ChD) can reflect the photosynthetic capacity of the winter wheat population, therefore achieving real-time non-destructive monitoring of ChD in winter wheat is of great significance for evaluating the growth status of winter wheat. Derivative preprocessing has a wide range of applications in the hyperspectral monitoring of winter wheat chlorophyll. In order to research the role of fractional-order derivative (FOD) in the hyperspectral monitoring model of ChD, this study based on an irrigation experiment of winter wheat to obtain ChD and canopy hyperspectral reflectance.
View Article and Find Full Text PDFRole of the ventral portion of intermediate arcopallium in stability of female Bengalese finch song preferences.
Front Psychol
January 2025
Program in Neuroscience, Department of Zoology and Physiology, University of Wyoming, Laramie, WY, United States.
The process of decision making is a complex procedure influenced by both external and internal conditions. Songbirds provide an excellent model to investigate the neural mechanisms of decision making, because females rely on acoustic signals called songs as important stimuli in directing their mate choice. Previous experiments by our group and others have implicated secondary auditory brain sites in female evaluation of song quality, including the caudal portions of the nidopallium (NC) and mesopallium (CM).
View Article and Find Full Text PDFLignin-Based Mucus-Mimicking Antiviral Hydrogels with Enzyme Stability and Tunable Porosity.
ACS Appl Mater Interfaces
January 2025
Institute for Chemistry and Biochemistry, Freie Universität Berlin, Berlin 14195, Germany.
Mucus is a complex hydrogel that acts as a defensive and protective barrier in various parts of the human body. The rise in the level of viral infections has underscored the importance of advancing research into mucus-mimicking hydrogels for the efficient design of antiviral agents. Herein, we demonstrate the gram-scale synthesis of biocompatible, lignin-based virus-binding inhibitors that reduce waste and ensure long-term availability.
View Article and Find Full Text PDFCompeting addition processes give distinct growth regimes in the assembly of 1D filaments.
Biophys J
January 2025
Department of Physics, Kansas State University, Manhattan, KS 66506, USA. Electronic address:
We present a model to describe the concentration-dependent growth of protein filaments. Our model contains two states, a low entropy/high affinity ordered state and a high entropy/low affinity disordered state. Consistent with experiments, our model shows a diffusion-limited linear growth regime at low concentration, followed by a concentration-independent plateau at intermediate concentrations, and rapid disordered precipitation at the highest concentrations.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!