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用于定量表征抗生素激素的新参数:QSAR构造和联合毒性作用判断

Haoyu Sun¹, Jingyi Yao¹, Zhenheng Long¹

¹Key Laboratory of Organic Compound Pollution Control Engineering (MOE), School of Environmental and Chemical Engineering, Shanghai University, Shanghai 200444, China.

Journal of hazardous materials

|September 10, 2024

概括

抗生素激增,双相剂量反应,用激增的有效面积 (A_H) 来量化. 这一新参数有助于评估抗生素混合物和预测环境风险.

科学领域:

环境毒理学环境毒理学
药理学药理学是指药理学的学科.
细菌耐药性的细菌耐药性

背景情况:

抗生素表现出抑制作用 (低剂量刺激,高剂量抑制),挑战了传统的毒性评估.
现有的参数不足以量化这些复杂的双相剂量反应.
了解抗生素化对于准确的环境风险评估至关重要.

研究的目的:

开发一个定量参数,hormesis中的有效面积 (A_H),以表征抗生素hormesis.
构建定量结构-活动关系 (QSAR) 模型,用于预测A_H值.
建立一种方法来评估抗生素混合物的联合毒性作用.

主要方法:

用单个抗生素 (硫胺,硫胺增强剂,四环素) 和二元混合物的有效区域 (A_H) 进行量化激素化.
使用E_bind和K_ow作为结构描述符来构建A_H的QSAR模型.
开发了一种基于A_H的新方法,用于评估二元抗生素混合物的联合毒性作用.

主要成果:

成功开发并应用了hormesis (A_H) 参数中的有效面积.
构建可靠的QSAR模型来预测抗生素及其混合物的A_H值.
在大多数二元抗生素混合物中确定了协同作用的关节毒性作用,硫胺增强剂或四环素对hormesis有更多的贡献.

结论:

荷梅西斯中的有效面积 (A_H) 为抗生素荷梅西斯提供了一个新的定量衡量标准.
QSAR模型可以预测A_H值,从而促进风险评估.
这种方法提高了对抗生素联合作用的理解,促进了更好的环境风险评估.

关键词:

抗生素抗生素是一种抗生素.霍尔梅西斯 (Hormesis) 是一个联合有毒行动联合有毒行动在QSAR中使用QSAR.量化表征量化表征量化表征

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