使用先进的计算技术和实验验证实验验验证,评估氧瑞醇与各种β-环素衍生物的溶解性,稳定性和包含性复杂化
Saba Ali1, Aamir Aman2, Kowit Hengphasatporn3
1Center of Excellence in Structural and Computational Biology, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand.
Computational biology and chemistry
|June 16, 2024
概括
氧化含复合物与环极素,特别是SBEβCD,增强溶解性和抗癌活性. 这些复合物提高了oxyresveratrol对潜在治疗应用的生物可用性.
科学领域:
- 制药科学 制药科学
- 材料科学 材料科学 材料科学
- 计算化学计算化学
背景情况:
- 氧化乙醇 (OXY) 是一种木 stilbenoid,具有药理上的好处,但其水溶性和生物可用性较差.
- 环极素 (CDs),包括β-环极素 (βCD) 和其衍生物 (DMβCD,HPβCD,SBEβCD),被广泛用于改善药物的溶解性和输送.
研究的目的:
- 为了研究在体和体外形成的含有βCD和其类型的oxyresveratrol包容复合物.
- 评估这些纳入复合物的对氧瑞醇可溶性,稳定性和抗癌疗效的影响.
主要方法:
- 在研究:分子对接,分子动力学 (MD) 模拟和MM / GBSA计算来预测结合模式和亲和关系.
- 在体外表征:可溶性研究,扫描电子显微镜 (SEM),差分扫描热度计 (DSC),FT-IR和1HNMR光谱.
- 生物评估:对MCF-7乳腺癌细胞增殖的抑制作用的评估.
主要成果:
- 在分析显示了具有两个明显OXY方向的有利的包容复合体形成,其中OXY/SBEβCD显示了最高的结合亲和力.
- 实验室研究证实了复杂的形成,SBEβCD显著提高了OXY溶解度的25倍,并呈现出最高的稳定常数 (2060 M-1).
- 包括复合物,特别是OXY/DMβCD,OXY/HPβCD和OXY/SBEβCD,与单独使用OXY相比,更能抑制MCF-7乳腺癌细胞增殖.
结论:
- 循环德克斯复合,特别是与SBEβCD,有效地克服了oxyresveratrol的可溶性和生物可用性限制.
- 开发的包容性复合物显示出增强治疗应用的有希望的潜力,特别是在乳腺癌治疗中.
- 这项研究强调了结合计算和实验方法在药物配方开发中的协同效益.
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