纳西辛的计算预测和SLN配方用于逆转录酶抑制和可控药物递送应用
Taha Alqahtani1, Hanan M Alharbi2, Stalin Arulsamy3
1Department of Pharmacology, College of Pharmacy, King Khalid University, Abha, 62529, Saudi Arabia; Department of Pharmaceutical Chemistry & Analysis, School of Pharmaceutical Sciences, Vels Institute of Science, Technology & Advanced Studies, Pallavaram, Chennai, Tamilnadu, 600117, India.
Nanomedicine : nanotechnology, biology, and medicine
|January 25, 2026
概括
这项研究开发了一种稳定的固体脂质纳米粒子 (SLN) 配方,用于Narcissin,这是一种具有抗乳腺癌潜力的植物化合物. 该SLN配方展示了高封装效率和受控的药物释放,显示了乳腺癌治疗的前景.
科学领域:
- 药理学和药物输送 药理学和药物输送
- 计算化学计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 纳西辛是一种来自Aerva lanata的植物成分,具有抗乳腺癌的特性.
- 开发稳定有效的药物输送系统对于提高治疗疗效至关重要.
- 计算和实验方法对于表征药物向相互作用和配方稳定性至关重要.
研究的目的:
- 使用固体脂质纳米粒子 (SLN) 构建一个稳定的药物递送机制,用于Narcissin.
- 通过计算和体外研究来评估Narcissin的抗乳腺癌潜力.
- 描述纳西辛载入的SLN的物理化学特性和体外释放动力学.
主要方法:
- 机器学习 (兰德森林分类器) 用于预测建模.
- 分子对接和动力学模拟以评估纳西辛-逆转录酶结合和稳定性.
- MMGBSA分析用于具有约束力的自由能源计算.
- 纳西辛载荷的SLN的配方和粒子大小,泽塔潜力和封装效率的表征.
- 在生理pH和MTT测定下进行体外药物释放研究以评估细胞毒性.
主要成果:
- 兰德森林分类器在预测疗效方面实现了86.43%的准确性.
- 证实了纳西辛-逆转录酶复合物的高结合亲和力 (-13.3 kcal/mol) 和稳定性.
- 装有纳西辛的SLN表现出90.12%的封装效率,80纳米粒子大小和-20mV的泽塔潜力.
- 试验室释放显示出受控,扩散控制的零顺序释放特征 (93.24%的累积释放在pH7.4).
- MTT测定表明了纳西辛的剂量和时间依赖的细胞毒性,特别是100μg/mL.
结论:
- 纳西辛显示出作为乳腺癌治疗的生物活性剂的巨大潜力.
- 开发的SLN配方为Narcissin提供了一个稳定有效的药物输送系统.
- 计算和实验方法的结合验证了Narcissin在基于SLN的乳腺癌治疗配方中的治疗潜力.
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