封装对黄素在β-cyclopodextrin腔中的结构和分离体分布的影响:离子流动性研究
Megha Agarwal1, Piyali Chatterjee2, Tapas Chakraborty1
1School of Chemical Sciences, Indian Association for the Cultivation of Science, 2A Raja S C Mullick Road, Jadavpur, Kolkata 700032, India. pctc@iacs.res.in.
Physical chemistry chemical physics : PCCP
|June 18, 2025
概括
在β-cyclodextrin (βCD) 中封装黄素可以提高生物可用性. 研究表明,人们更喜欢1:2复合物,并转向diketo tautomer,为药物输送应用提供了洞察力.
科学领域:
- 超分子化学 超分子化学
- 分析化学 分析化学
- 计算化学计算化学
背景情况:
- 黄素的水溶性差,限制了其生物利用性和治疗用途.
- β-cyclodextrin (βCD) 是一种已知的宿主分子,能够形成纳入复合体,以增强客分子的溶解性.
- 了解黄素-βCD复合体的固体几何和构造变化对于优化药物递送系统至关重要.
研究的目的:
- 为了研究黄素在1:1和1:2摩尔比率的βCD中的封装.
- 在封装时确定黄素的结构和形状偏好.
- 为潜在的治疗应用提供关于黄素-βCD复合物的结合相互作用和稳定性的见解.
主要方法:
- 使用漂流管离子移动性质谱法 (DTIMS) 来分析这些复合体.
- 碰撞诱导解离 (CID) 用于探测复杂的稳定性和碎片化模式.
- 使用AutoDock 4和MobCal进行了理论计算,以预测绑定相互作用和碰撞截面 (CCS).
主要成果:
- DTIMS/CID分析证实了1:1和1:2黄素-βCD复合物的形成,而1:2复合物更为丰富.
- 封装显著改变了黄素的分体平衡,有利于折叠的迪基托形式而不是基托-醇形式.
- 实验确定的CCS值与MobCal.Cal理论预测值显示出很好的一致性 (高估值在6-7%范围内).
结论:
- 这项研究成功地特征了黄素-βCD复合体,揭示了对1:2固态度的偏好以及向二基定体的构造性转移.
- 这些发现突出了βCD在通过封装增强黄素特性中的作用.
- 这项研究为黄素-βCD复合物的分子行为提供了宝贵的见解,支持它们在药物输送和治疗策略中的潜在实用性.
相关概念视频
02:30Stability of Substituted Cyclohexanes
13.1K
This lesson discusses the stability of substituted cyclohexanes with a focus on energies of various conformers and the effect of 1,3-diaxial interactions.
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
13.1K
01:20Factors Affecting Dissolution: Drug Permeability, Stability and Stereochemistry
269
Orally administered drugs primarily enter the systemic circulation via passive diffusion through the intestinal membranes. The drug's absorption is influenced by drug stability in the gastrointestinal GI tract, membrane permeability, the surface area available for absorption, luminal drug concentration, and residence time in the lumen. Drug permeability can be enhanced by adjusting the lipophilicity, polarity, or molecular size of the drug, promoting its passive transport across intestinal...
269
02:33Stereoisomerism of Cyclic Compounds
9.3K
In this lesson, we delve into the role of ring conformation and its stability, which determines the spatial arrangement and, consequently, the molecular symmetry and stereoisomerism of cyclic compounds. 1,2-Dimethylcyclohexane is used as a case study to evaluate the possible number of stereoisomers. Here, given the multiple (n = 2) chiral centers, there are 2n = 4 possible configurations that lack a plane of symmetry, as the ring skeleton exists in a non-planar chair conformation. In addition,...
9.3K
01:18Aromatic Hydrocarbon Cations: Structural Overview
3.1K
Cycloheptatriene is a neutral monocyclic unsaturated hydrocarbon that consists of an odd number of carbon atoms and an intervening sp3 carbon in the ring. The three double bonds in the ring correspond to 6 π electrons, which is a Huckel number, and therefore satisfies the criteria of 4n + 2 π electrons. However, the intervening sp3 carbon disrupts the continuous overlap of p orbitals. As a result, cycloheptatriene is not aromatic.
Removing one hydrogen from the intervening CH2 group...
Removing one hydrogen from the intervening CH2 group...
3.1K
02:37Disubstituted Cyclohexanes: cis-trans Isomerism
12.4K
Depending upon the different spatial orientation of the substituents, the disubstituted cycloalkanes exhibit two types of stereoisomers. The cis isomers have the substituents on the same side of the ring, whereas the trans isomers have the substituents on the opposite sides. These stereoisomers exhibit different physical properties and cannot be interconverted without breaking the carbon-carbon bonds.
In cyclohexane, the substituents can occupy different positions generating distinct isomers....
In cyclohexane, the substituents can occupy different positions generating distinct isomers....
12.4K