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使用Caco-2细胞生物可用性指标 (BA) 开发定量结构-性质关系 (QSPR) 模型,以预测植物化学品的BA
Kang-Woo Lee1, Dong-Ho Lee1, In-Su Na1
1Department of Food Science and Biotechnology, Sejong University, Seoul, South Korea.
Journal of the science of food and agriculture
|May 30, 2025
概括
这项研究使用机器学习和定量结构属性关系 (QSPR) 分析开发了植物化学物质生物可用性的预测模型. 该模型准确地预测了关键的生物可用性指标,有助于发现功能成分和药物.
科学领域:
- 药理学和毒理学 药理学和毒理学
- 计算化学计算化学
- 食品科学 食品科学 食品科学
背景情况:
- 生物可用性 (BA) 对药物和功能成分的有效性至关重要.
- 评估BA指标,如上皮屏障功能,明显透性 (Papp) 和排泄率至关重要.
- 传统的BA评估方法可能耗时且资源密集.
研究的目的:
- 使用Caco-2细胞测量84种植物化学品的BA指标.
- 通过机器学习和QSPR开发BA指标的预测模型.
- 使用同位素简化分子输入线输入系统 (SMILES) 进行分子描述器生成.
主要方法:
- 使用Caco-2细胞测试来测量上皮质屏障功能,P和排泄率.
- 植物化学物质通过PADEL-Descriptor和alvaDesc.被编码到分子描述器中,使用异构体SMILES通过PADEL-Descriptor和alvaDesc.
- 使用机器学习算法构建了定量结构与属性关系 (QSPR) 模型.
- 高性能液体色谱 (HPLC) 用于植物化学分析.
主要成果:
- 该QSPR模型显示了高预测精度的体电阻 (TEER),Papp,和流量比.
- 对于Papp,R2值在训练组达到0.95,在测试组达到0.91.
- 流量比率模型解释了92%的差异,R2测试为0.85.
结论:
- 通过使用QSPR模型,成功开发了生物可用性指标 (TEER,Papp,efflux比率) 的预测系统.
- 这种预测系统可以加速发现新功能成分和制药化合物的发现.
- 这项研究强调了计算方法在预测植物化学行为的潜力.
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