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评估聚合物-防腐剂相互作用的防腐效果:分子动力学模拟和QSAR方法

Qisong Xu¹, Pui Shan Chow¹, Erte Xi²

¹Institute of Sustainability for Chemicals, Energy and Environment (ISCE2), Agency for Science, Technology and Research (A*STAR), 1 Pesek Road, Jurong Island, Singapore 627833, Republic of Singapore. krishna_mohan_gupta@isce2.a-star.edu.sg.

|August 27, 2024

概括

这项研究使用了分子动力学 (MD) 模拟和定量结构-活性关系 (QSAR) 建模来预测与聚合物的防腐剂相互作用. 计算方法加速了对产品有效的防腐系统的设计.

科学领域:

材料科学材料科学材料科学
计算化学计算化学
制药科学制药科学

背景情况:

高效的防腐剂系统对于产品的保质期和安全至关重要.
目前的开发主要依赖于耗时的实验方法.
了解聚合物-防腐剂相互作用是设计有效系统的关键.

研究的目的:

以计算方式评估聚合物 - 防腐剂相互作用.
为了预测防腐剂吸附,相互作用能量和扩散系数.
开发一种精简的方法来设计高效的防腐系统.

主要方法:

在水环境中,对聚乙烯二甲 (PET),聚烯 (PP) 和纤维素表面的防腐剂吸附的分子动力学 (MD) 模拟.
使用MD属性和防腐剂分子描述符进行定量结构-活性关系 (QSAR) 建模.
预测相互作用能量 (IE) 和扩散系数.

主要成果:

在PET和PP上吸附的防腐剂,但不是纤维素.
相互作用能量从纤维素增加到PP和PET.
扩散系数取决于聚合物类型,防腐剂结构和相互作用,通常随着线性和较低的分子量而增加.
QSAR模型成功预测了IE和扩散系数.

结论:

结合MD和QSAR的计算方法可以有效地预测聚合物-防腐剂相互作用.
这一策略加速了对防腐剂系统设计的关键材料性能的识别.
该方法减少了实验的试错,促进了制药,食品和化品的有效防腐系统的开发.

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