一个计算工作流程,用于端到端模拟穿皮吸收
Duo Zhang1, Benjamin N Deacon1, Weijun Li1
1School of Chemistry and Chemical Engineering, University of Surrey, Guildford GU2 7XH, UK.
International journal of pharmaceutics
|December 16, 2024
概括
一个新的工作流允许皮肤吸收的端到端in silico建模,为非专家创造一个数字双胞胎. 这种工具准确地预测皮肤间的吸收,包括配方和蒸发效应.
科学领域:
- 计算毒理学计算毒理学
- 药理动力学 药理动力学
- 皮肤吸收模型的建模.
背景情况:
- 在模型提供了一个强大的替代传统的体外和体内方法来评估皮肤吸收.
- 开发用户友好的工具对于监管和研究环境中非专家的更广泛采用至关重要.
研究的目的:
- 开发一个自动化,端到端的工作流程,用于体吸收的体建模.
- 创建一个数字双胞胎来模拟可供非建模专家访问的透皮透.
主要方法:
- 一个基于KNIME的工作流程,集成物理化学属性信息学,分子动力学和QSPRs.
- 基于生理学的药理动力学 (PBPK) 建模,包括未被排除条件下的透剂/溶剂蒸发.
- 自动化数据处理,结果报告和配方数据库管理.
主要成果:
- 该工作流成功预测了皮肤穿透的吸收,与已公布的体外透试验 (IVPT) 数据保持一致.
- 模型预测准确地反映了配方载体和蒸发对吸收的影响.
结论:
- 自动化工作流为非专家简化了复杂的in silico皮肤吸收模拟.
- 该模型可稳定处理各种配方和暴露条件,包括挥发性化合物蒸发.
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