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使用集群模型,理论研究抗癌药物默卡普图和黄金纳米粒子之间的结合机制
Duong Thi Huyen1, Thanh Q Bui2, Nguyen Thanh Si3
1Department of Chemistry-Biology, Faculty of Basic Science, Tra Vinh University, Tra Vinh, Vietnam.
Journal of molecular modeling
|September 8, 2023
概括
这项研究探讨使用金纳米颗粒来改善默卡普图普林抗癌药物输送. 该药物与黄金表面结合,这表明癌症治疗的向和可逆药物释放机制.
科学领域:
- 计算化学是一种计算化学.
- 纳米医学是一种纳米医学.
- 材料科学是一种材料科学.
背景情况:
- 默卡普托普林是一种有效的抗癌药物,具有显著的不良反应.
- 提高默卡普图氨酸的生物向性对改善癌症治疗至关重要.
- 小黄金集群 (Aun,n=2-10) 用于建模黄金纳米粒子表面.
研究的目的:
- 为了研究美卡普图和黄金纳米颗粒之间的相互作用.
- 探索黄金纳米颗粒在向药物输送方面的潜力.
- 了解药物吸附和从黄金表面释放的机制.
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 分析了结构性,热力学,粘合性和电子性质.
- 模拟使用PBE//cc-pVTZ/cc-pVDZ-PP理论水平进行.
主要成果:
- 默卡普托普林分子通过硫原子优先吸附到金上.
- 粘合能在真空中从 -50 到 -34 kcal mol-1 之间,在水溶液中从 -42 到 -28 kcal mol-1 之间.
- 药物吸附是可逆的,可以由pH值变化或醇丰富的环境触发.
结论:
- 黄金纳米颗粒显示出有希望的针对性递送mercaptopurine.
- 吸附机制表明,在癌症组织中可能有受控的药物释放.
- DFT计算为纳米药物设计提供了宝贵的见解,以提高药物疗效.
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