碳氧甲基基托桑链长度对其与维生素C和黄素的相互作用的影响:分子对接和分子动态方法
Nabela Audryna Amalia Insani1, Nurwarrohman Andre Sasongko1,2, Suci Zulaikha Hildayani3
1Department of Chemistry, Faculty of Sciences and Mathematics, Diponegoro University, Semarang, Indonesia.
Journal of molecular modeling
|August 6, 2025
概括
碳氧甲基基托桑聚合物长度会影响药物相互作用. 像N-CMCs-5这样的较短的聚合物表现出与维生素C和黄素的增强稳定性,影响药物释放动态.
科学领域:
- 计算化学的计算化学
- 材料科学 材料科学 材料科学
- 药物输送系统 药物输送系统
背景情况:
- 碳氧甲基基托 (CMCs) 和封装药物 (维生素C,黄素) 之间的分子相互作用仍然不清楚.
- 了解CMC聚合物长度如何影响药物封装和释放对于开发有效的药物输送系统至关重要.
研究的目的:
- 为了研究碳氧甲基基托 (CMC) 聚合物长度对其与维生素C和黄素的相互作用的影响.
- 使用分子动力学和对接,阐明聚合物长度在CMC药物复合体稳定性和结合亲和性中的作用.
主要方法:
- 采用分子对接和100 ns分子动力学模拟.
- 使用了五合体 (N-CMCs-5),十合体 (N-CMCs-10) 和五合体 (N-CMCs-15) 的CMC链.
- 分析了键,疏水相互作用,RMSD,结合常数和复杂稳定性.
主要成果:
- N-CMCs-5与维生素C和黄素表现出最强烈的相互作用和卓越的稳定性.
- 中等键有助于固体相稳定性,而疏水性相互作用是溶液相稳定性的关键.
- 结合常数显示了N-CMCs-5与维生素C (0.96毫米) 和N-CMCs-15与黄素 (0.39毫米) 的强度复杂.
结论:
- CMC聚合物长度显著影响药物聚合物相互作用和复合物稳定性.
- 较短的CMC形状 (N-CMCs-5) 为维生素C和黄素封装提供了增强的稳定性.
- 研究结果表明,较长的聚合物链可以调节药物释放动力学,其中黄素具有稳定性和维生素C破坏稳定性的复合物.
相关概念视频
01:19Complexation Equilibria: The Chelate Effect
662
In complexation reactions, metal atoms or cations interact with ligands to form donor-acceptor adducts called metal complexes. Ligands that bind through one donor site are monodentate, ligands with two donor sites are bidentate, and those with more than two donor sites are polydentate ligands. For example, ethylene diamine is a bidentate ligand that binds through two nitrogen donor atoms, forming a five-membered ring. EDTA is a polydentate ligand that binds through four oxygen and two nitrogen...
662
02:30Stability of Substituted Cyclohexanes
13.0K
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...
13.0K
01:20Factors Affecting Dissolution: Drug Permeability, Stability and Stereochemistry
263
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...
263