生物活性化合物的质子化状态调节其从状凝阶段支架的释放
Choon-Peng Chng1, Shikhar Gupta2, Changjin Huang1
1School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore 639798, Republic of Singapore.
The journal of physical chemistry. B
|July 12, 2024
概括
像肉酸这样的抗微生物化合物的质子化状态显著影响它们在状凝网络 (LGNs) 内的保留. 中性分子在双层中更稳定,影响药物输送和产品配方.
科学领域:
- 物理化学 物理化学
- 材料科学 材料科学 材料科学
- 化品科学 化品科学
背景情况:
- 状凝网络 (LGNs) 在奶油和乳液中创造纹理和不透明性.
- 抗菌化合物被添加到LGN产品中以延长保质期.
- 生物活性化合物质子对LGNs释放的影响尚不清楚.
研究的目的:
- 研究酸的质子化状态如何影响其在状凝 (Lβ) 阶段双层中的保留.
- 了解从LGN释放生物活性化合物的分子机制.
主要方法:
- 用分子动力学模拟来模拟Lβ相双层内的酸的行为.
- 进行了自由能量计算,以评估不同形式的肉酸的稳定性.
主要成果:
- 酸的质子化 (中性) 形式与其无质子化 (充电) 形式相比,在Lβ相双层中显示出更高的保留率.
- 质子化酸在疏水双层内部更稳定.
- 与结合的二聚体形成进一步提高了双层内的质子化酸的稳定性.
结论:
- 生物活性化合物的质子化状态对它们从LGN的生物可用性产生了深远的影响.
- 配方策略应考虑可控制释放的添加剂的质子和潜在的寡合体状态.
- 这些发现对于优化个人护理和含有LGN的药品的稳定性和有效性至关重要.
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