在中评估生物分子与化物反应的活性
Candice Johnson1, Douglas Kiehl2, Piet Christiaens3
1Instem, 1393 Dublin Road, Columbus, OH 43215; candice.johnson@instem.com.
PDA journal of pharmaceutical science and technology
|June 28, 2024
概括
在 silico 模型可以预测药品可和生物分子活性药物成分 (API) 之间的潜在反应. 这项研究验证了这些计算方法,显示了对选化学污染物的高度敏感性.
科学领域:
- 制药科学 制药科学
- 计算化学的计算化学
- 药品安全 药品安全
背景情况:
- 药品包装中的可溶性物质可以与生物分子活性药物成分 (API) 相互作用,影响药物的安全性和质量.
- 单克隆抗体 (mAbs),和RNA容易被反应性漏物降解或改变.
研究的目的:
- 评估in silico模型的实用性,用于选可提取物和可浸出物与生物分子API的反应性.
- 通过in silico选方法识别最有可能被标记的浸出物质的化学类别.
主要方法:
- 在已知可漏数据集上应用in silico模型,以识别反应性化学和功能类.
- 选择的in silico方法的验证,使用可浸出与胰岛素glargine的可浸出相互作用的实验数据.
主要成果:
- 在模型中标记了功能类,如抗微生物和染料,以及包括环氧化物,烯酸盐和在内的化学类.
- 多方法选中的灵敏度在80% - 90%之间,与实验数据对比时的特异性在58% - 92%之间.
结论:
- 在模型提供了一个可行的初步选工具,用于评估可漏生物分子反应性.
- 拟议的工作流整合了计算建模和质量风险管理,以加强药物安全评估.
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