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系统性药物的相互作用引起眼睛毒性与有机阴离子载体:一个人工智能预测预测
Manisha Malani1, Manthan S Hiremath1, Surbhi Sharma2
1Translational Pharmaceutics Research Laboratory, Birla Institute of Technology and Science-Pilani, Hyderabad, Telangana, India.
Journal of biomolecular structure & dynamics
|June 21, 2023
概括
机器学习和计算机模拟确定了新的全身性药物,这些药物可能通过有机阴离子载体1 (OCT1) 进入眼睛,可能导致慢性疾病患者的眼睛毒性.
科学领域:
- 眼睛药理学 眼睛药理学
- 计算化学是一种计算化学.
- 生物医学工程 生物医学工程
背景情况:
- 治疗慢性疾病的系统性药物可以在眼睛中积累,导致毒性.
- 眼障碍物拥有膜传送器,可能会误导系统注射的药物进入眼睛.
- 有机阴离子载体1 (OCT1) 对于运输有机阴离子药物至关重要,这些药物约占制药品的40%.
研究的目的:
- 在眼障碍物中预测有机阴离子载体1 (OCT1) 的潜在基质.
- 为了识别可能因OCT1介导的进入而导致眼睛毒性的全身药物.
- 利用人工智能和计算建模来评估眼中的药物安全性.
主要方法:
- 开发了在已知的OCT1基板和非基板上训练的机器学习模型.
- 使用OCT1同质模型利用分子动力学和元动力学模拟.
- 在与眼部毒性相关的全身药物中预测了潜在的OCT1基质.
主要成果:
- 机器学习模型在预测OCT1基质方面达到约80%的准确性.
- 确定了几种全身性药物,包括环胺,布皮瓦卡因和博特佐米布,作为潜在的OCT1基质.
- 计算模拟显示了基质在OCT1传送器附近的结合口袋附近的运动.
结论:
- 这项研究成功地预测了新型系统性药物,这些药物可能通过OCT1.1传输到眼睛.
- 这些发现突显了常见的全身治疗可能导致意外的眼部药物积累和毒性.
- 需要进一步的体外和体内验证,以确认预测的OCT1基质及其对眼睛的影响.
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