Assessing Structures and Solution Behaviors of Molecular and Ionic Cocrystals with a Common Bioactive Molecule: 2,4-Pyridinedicarboxylic Acid with Tranexamic Acid and Nicotinamide.

Cocrystals of 2,4-pyridinedicarboxylic acid () with either nicotinamide () or tranexamic acid () as ( and , respectively, are reported, with the former being a molecular cocrystal and the latter being an ionic cocrystal. Single-crystal structure analyses showed that and its coformers are sustained by neutral and ionic hydrogen bonds. Suspensions of resulted in complete conversion to monohydrate after 48 h, while was thermodynamically stable at a lower pH and showed a 2-fold increase in the concentration, relative to pure monohydrate under similar conditions.

Constant-pH Simulations with the Polarizable Atomic Multipole AMOEBA Force Field.

Accurately predicting protein behavior across diverse pH environments remains a significant challenge in biomolecular simulations. Existing constant-pH molecular dynamics (CpHMD) algorithms are limited to fixed-charge force fields, hindering their application to biomolecular systems described by permanent atomic multipoles or induced dipoles. This work overcomes these limitations by introducing the first polarizable CpHMD algorithm in the context of the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field.

Tumor-Associated Macrophage Targeting of Nanomedicines in Cancer Therapy.

The tumor microenvironment (TME) is pivotal in tumor growth and metastasis, aligning with the "Seed and Soil" theory. Within the TME, tumor-associated macrophages (TAMs) play a central role, profoundly influencing tumor progression. Strategies targeting TAMs have surfaced as potential therapeutic avenues, encompassing interventions to block TAM recruitment, eliminate TAMs, reprogram M2 TAMs, or bolster their phagocytic capabilities via specific pathways.

Coformer-Dependent Physical Stability in a Series of Naringenin-Based Coamorphous Materials with Caffeine, Theophylline, and Theobromine.

Purpose: To investigate the production and physical stability of coamorphous materials (CAM) of naringenin (NAR) and coformers-caffeine, theophylline or theobromine (CAF/THY/THE, respectively). We independently assessed the impact of moisture and temperature on the physical stability of CAMs, and transformation products after destabilization were examined.

Methods: Neat grinding, liquid assisted grinding and water slurry were selected to prepare multi-component materials with NAR and CAF, THY or THE.

Advancing Cancer Therapy with Copper/Disulfiram Nanomedicines and Drug Delivery Systems.

Disulfiram (DSF) is a thiocarbamate based drug that has been approved for treating alcoholism for over 60 years. Preclinical studies have shown that DSF has anticancer efficacy, and its supplementation with copper (CuII) significantly potentiates the efficacy of DSF. However, the results of clinical trials have not yielded promising results.

Comparison of Downstream Processing of Nanocrystalline Solid Dispersion and Nanosuspension of Diclofenac Acid to Develop Solid Oral Dosage Form.

The conventional "top-down", "bottom-up" and "combination" approaches of generating drug nanocrystals produce a "nanosuspension" (NS). It requires significant downstream processing for drying the liquid by suitable means followed by its granulation to develop an oral solid dosage form (OSD). In this paper, we used a novel, spray drying-based NanoCrySP technology for the generation of drug nanocrystals in the form of nanocrystalline solid dispersion (NCSD).