PubMed · 14056046
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H STERZ. 1963-10-04. [NORMAL HEMOGLOBIN].. https://pubmed.ncbi.nlm.nih.gov/14056046/
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Solid state properties including polymorphism, solvate and salt formation can have a profound impact on two of the most important properties that are essential to the successful development of drug candidates: solubility and stability. To enable meaningful evaluations of drug candidates for their development risks, often referred to as developability, and provide input to the molecular design regarding the "drug-like" properties, one must take into account the impact of solid state properties on solubility and stability. This review examines the importance of solid state properties and their relationship to developability criteria. Phase appropriate characterization strategies and appropriate salt and crystal form screening and selection processes are discussed. These strategies and processes should balance the need for speed and throughput of modern discovery with the quality of data essential to the adequate developability assessment. Specific examples are given to illustrate the importance of understanding the solid state properties and their impact on developability.
The metal coordination and spin state of the Fe(III) center in nitrile hydratase (NHase) has stimulated the synthesis of model complexes in efforts to understand the reactivity and spectroscopic properties of the enzyme. We report density functional theory (DFT) calculations on a number of Fe(III) complexes that have been prepared as models of the NHase metal center, together with others having similar ligands but different ground state spin multiplicities. Our results suggest that a DFT description of specific spin configurations in these systems does not suffer from significant amounts of spin contamination. In particular, B3LYP calculations not only reproduce the observed spin state preferences of these Fe(III) complexes but also predict spin-dependent structural properties consistent with those expected on the basis of ligand field models. An analysis of the natural bond orbital (NBO) transformation of the Kohn-Sham wave functions has enabled quantitation of the overall contribution to covalency of ligand-to-metal sigma-donation and pi-donation, and metal-to-ligand pi-back-bonding in these Fe(III) complexes at their BLYP-optimized geometries. Although sulfur ligands are the primary source of covalency in the Fe(III) complexes, our quantitative analysis suggests that hyperbonding between metal-bound nitrogens and an Fe-S bond represents a mechanism by which Fe-N covalency may arise. These studies establish the computational methodology for future theoretical investigations of the NHase Fe(III) center.
The goal of this work was to study the effect of storage time on the functional properties of glutenin films plasticized with selected hydrophilic low molecular weight compounds: glycerol (GL), triethanolamine (TEA), and sorbitol (S). Glutenins were extracted from wheat gluten, and films were cast from film-forming solutions. The glutenin-based films were homogeneous, flexible, translucent, and easy to handle. Films were stored in an environmental chamber at 50 +/- 5% realtive humidity and 23 +/- 2 degrees C. Optical, mechanical, and water vapor permeability properties were monitored at regular intervals for 16 weeks. Films plasticized with GL and TEA had similar mechanical and water vapor barrier properties during the first few days of fabrication. Films plasticized with S were stronger, with better water vapor barrier properties. Mechanical and water vapor permeability properties of films plasticized with GL changed dramatically over time, whereas the properties of films plasticized with TEA and S remained stable during storage. Color properties of films plasticized with GL, TEA, and S did not change within the time period studied.