使用先进的固态NMR检测对制药水合物中联相互作用的的影响
Chaithanya Hareendran1,2, T G Ajithkumar1,2
1Central NMR Facility and Physical/Materials Chemistry Division, CSIR-National Chemical Laboratory, Pune 411008, India.
Molecular pharmaceutics
|March 5, 2025
概括
先进的NMR研究表明,在脱水后,regorafenib单酸经历了最小的结构变化. 在这种活性药物成分 (API) 水合物中引入,限制了结,与其类型相比,sorafenib.
科学领域:
- 制药科学 制药科学 制药科学
- 固态化学 固态化学
- 材料科学是一种材料科学.
背景情况:
- 制药水合物对于制剂过程中的药物稳定性至关重要,特别是在加热下.
- 如果存在水-API键,活性药物成分 (API) 水合物的脱水可能会导致显著的结构重组.
研究的目的:
- 为了研究在regorafenib单酸盐中的结相互作用中的的作用.
- 为了比较regorafenib单酸的水合/脱水行为与其无水形式和结构模拟物 sorafenib.
主要方法:
- 进行了先进的固态核磁共振 (NMR) 实验.
- 结构分析的重点是结和分子不对称性.
主要成果:
- 雷戈拉费尼布单水合物的脱水并没有导致显著的结构变化.
- 发现的结合限制了分子内结合.
- 雷戈拉费尼布单酸缺乏在索拉费尼布中观察到的结构不对称性.
结论:
- 雷戈拉费尼布单酸中的存在会影响其联网.
- 在脱水过程中保持结构稳定,这表明可预测的配方行为.
- 了解这些结构细微差别是优化制药配方的关键.
相关概念视频
Hydrogen Bonds
7.8K
A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
7.8K
Other Nuclides: 31P, 19F, 15N NMR
347
Many organic, inorganic, and biological molecules contain spin-half nuclei such as nitrogen-15, fluorine-19, and phosphorus-31. As a result, NMR studies of these nuclei have found extensive applications in chemical and biological research.
While fluorine-19 and phosphorous-31 have high natural abundances (100%) and positive gyromagnetic ratios, nitrogen-15 has a low natural abundance and a negative gyromagnetic ratio. However, nitrogen-15 is still preferred over nitrogen-14 (which has a...
While fluorine-19 and phosphorous-31 have high natural abundances (100%) and positive gyromagnetic ratios, nitrogen-15 has a low natural abundance and a negative gyromagnetic ratio. However, nitrogen-15 is still preferred over nitrogen-14 (which has a...
347
Molecular Shape and Polarity
59.5K
Dipole Moment of a Molecule
59.5K
Intermolecular Forces
57.0K
Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
57.0K
Hybridization of Atomic Orbitals I
46.2K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
46.2K
Valence Bond Theory
31.7K
Overview of Valence Bond Theory
31.7K


