使用不同的溶解模型,理论研究了一些烯的纳入复合物的形成,使用不同的溶解模型
Daniel Augusto Barra de Oliveira1,2, Edenilson Dos Santos Niculau3,4
1Department of Chemistry, Federal University of North of Tocantins, Araguaína, Brazil. daniel.oliveira@ufnt.edu.br.
Journal of molecular modeling
|February 24, 2025
概括
当精油含有基基团时,它们与环氧素形成更稳定的含有复合物,从而增强它们的药用. 理论计算显示,键相互作用提高了复杂的稳定性.
科学领域:
- 计算化学计算化学
- 超分子化学 超分子化学
- 材料科学 材料科学 材料科学
背景情况:
- 精油具有宝贵的营养和药用特性,但由于极性低和高挥发性而面临限制.
- 循环德克斯,循环寡糖,用于形成含有复合物,提高精油的稳定性和适用性.
- 了解精油与环极素的结合机制对于优化复合物形成至关重要.
研究的目的:
- 通过理论计算,研究β-环氧和六种精油分子之间的相互作用.
- 确定影响精油-环氧德克斯含有复合物的稳定性和结合亲和力的因素.
- 阐明功能组和溶剂效应在这些复合物的形成中的作用.
主要方法:
- 使用AutoDock Vina进行了分子对接模拟,以预测复杂和非复杂结构.
- 密度函数理论 (DFT) 计算与 ωB97XD 函数和 PM7 溶剂模型 (ONIOM 方法) 使用高斯 16.
- 分析了相互作用能量和电子结构,以评估复杂的稳定性.
主要成果:
- 分子对接确定了稳定的复杂结构,与非复杂结构相比,相互作用能量较低.
- 含有基组的精油分子与β-cyclodextrin形成键,从而产生更稳定的含有复合物.
- 发现明确的溶剂模型通过修改环氧烯变形能量来促进精油的含有.
结论:
- 精油分子中基团的存在通过结增强了它们与环极素的纳入复合物的稳定性.
- 理论计算为某些精油分子的优先结合提供了宝贵的见解,以及在复杂制剂中使用溶剂的好处.
- 这项研究为精油-环氧德克斯含量复合物的合理设计和改进的实验准备提供了理论基础.
相关概念视频
02:05Entropy and Solvation
7.0K
The process of surrounding a solute with solvent is called solvation. It involves evenly distributing the solute within the solvent. The rule of thumb for determining a solvent for a given compound is that like dissolves like. A good solvent has molecular characteristics similar to those of the compound to be dissolved. For example, polar solutions dissolve polar solutes, and apolar solvents dissolve apolar solutes. A polar solvent is a solvent that has a high dielectric constant (ϵ...
7.0K
01:07Structure of Benzene: Kekulé Model
8.4K
In 1865, August Kekule suggested the structure of benzene according to the structural theory of organic chemistry based on the three assertions—formula of benzene is C6H6, all the hydrogens of benzene are equivalent, and each carbon must have four bonds due to its tetravalency.
He proposed that benzene has a cyclic structure of six carbon atoms attached to one hydrogen atom each, with three alternating pi bonds.
He proposed that benzene has a cyclic structure of six carbon atoms attached to one hydrogen atom each, with three alternating pi bonds.
8.4K
02:21Chemical and Solubility Equilibria
4.0K
The free energy change associated with dissolving a solute in a liter of solvent is called the free energy of a solution, ΔGsolution. The overall ΔGsolution is expressed as the balance of ΔGinteraction against the always-favorable free-energy of mixing, ΔGmixing. Solution formation is favorable if ΔGsolution is less than zero, whereas it is unfavorable if ΔGsolution is greater than zero. In short, for a solution to form and complete dissolution to take place,...
4.0K
01:09Solubility Equilibria: Overview
579
When a substance such as sodium chloride is added to water, it dissolves, forming an aqueous solution. The extent of dissolution is called solubility. The process of dissolution can exist in equilibrium, just like other chemical processes. Solubility equilibria are also called precipitation equilibria because the process of solubility can be reversible. The reverse of the solubility process is called precipitation.
Solubility is important in biological and environmental processes. A notable...
Solubility is important in biological and environmental processes. A notable...
579
03:07Solubility Equilibria
51.9K
Solubility equilibria are established when the dissolution and precipitation of a solute species occur at equal rates. These equilibria underlie many natural and technological processes, ranging from tooth decay to water purification. An understanding of the factors affecting compound solubility is, therefore, essential to the effective management of these processes. This section applies previously introduced equilibrium concepts and tools to systems involving dissolution and precipitation.
The...
The...
51.9K
01:18Aromatic Hydrocarbon Anions: Structural Overview
2.6K
Neutral hydrocarbons like cyclopentadiene with an odd number of carbon atoms and one intervening CH2 group in the ring are not aromatic. Cyclopentadiene with 4 π electrons does not satisfy the 4n + 2 π electron rule. Additionally, the intervening CH2 group is sp3 hybridized and lacks a vacant p orbital, thereby interrupting the overlap of p orbitals in a continuous manner and preventing the delocalization of π electrons throughout the ring.
Due to the absence of continuous...
Due to the absence of continuous...
2.6K