抗冻剂抗冻机制的近红外光谱与分子模拟研究★

doi:10.6023/A23040185

化学学报 ›› 2023, Vol. 81 ›› Issue (9): 1167-1174.DOI: 10.6023/A23040185 上一篇下一篇

所属专题：庆祝《化学学报》创刊90周年合辑

研究评论

抗冻剂抗冻机制的近红外光谱与分子模拟研究^★

王海朋^a^,^b, 蔡文生^a^,^b, 邵学广^a^,^b^,^*()

a 南开大学化学学院分析科学研究中心天津市生物传感与分子识别重点实验室药物化学生物学国家重点实验室天津 300071
b 物质绿色创造与制造海河实验室天津 300192

投稿日期:2023-04-29 发布日期:2023-06-15

作者简介:

王海朋, 南开大学化学学院 2022 级博士生, 现于南开大学化学信息学实验室攻读博士学位. 目前的研究方向为抗冻剂在水结冰过程中的作用机制研究.

蔡文生, 南开大学教授, 博士生导师. 1994 年获中国科学技术大学博士学位. 主要从事分子模拟与理论化学计算领域的研究工作, 发展了一系列重要性采样和自由能计算新方法, 开展了一系列新算法在复杂化学和生物过程、蛋白质-配体结合自由能计算以及分子机器运动机制解析中的应用研究. 目前正在开展基于人工智能的分子模拟新方法及应用研究.

邵学广, 南开大学教授, 博士生导师, 1992 年获中国科学技术大学中日联合培养博士学位. 2002年获教育部第三届高校青年教师奖, 2003 年获国家自然科学基金委杰出青年基金. 主要从事化学计量学及近红外光谱分析方面的研究工作. 建立了小波变换和免疫算法用于复杂信号解析和在线处理的新方法以及一系列用于近红外光谱信号处理和建模的化学计量学方法.

^★庆祝《化学学报》创刊90周年.

基金资助:
国家自然科学基金(22174075); 国家自然科学基金(22073050); 物质绿色创造与制造海河实验室资助

Antifreeze Mechanism of Antifreeze Agents by Near Infrared Spectroscopy and Molecular Simulations^★

Haipeng Wang^a^,^b, Wensheng Cai^a^,^b, Xueguang Shao^a^,^b()

a Research Center for Analytical Sciences, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, College of Chemistry, Nankai University, Tianjin 300071, China
b Haihe Laboratory of Sustainable Chemical Transformations, Tianjin 300192, China

Received:2023-04-29 Published:2023-06-15
Contact: *E-mail: xshao@nankai.edu.cn; Tel.: 022-23503430
About author:
^★Dedicated to the 90th anniversary of Acta Chimica Sinica.
Supported by:
The National Natural Science Foundation of China(22174075); The National Natural Science Foundation of China(22073050); The Haihe Laboratory of Sustainable Chemical Transformations

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摘要/Abstract

抗冻剂在生物样品的冷冻保存中广泛使用, 生物体为抵御冻害产生抗冻蛋白, 因此, 抗冻机制研究一直备受关注. 抗冻剂通过与水/冰晶发生相互作用, 使体系的冰点降低并抑制体系中冰晶的形成. 水结构对温度变化非常敏感, 结合温控近红外光谱技术和化学计量学方法, 利用随温度变化的水光谱信息, 研究了低温环境下水的结构以及抗冻剂与水/冰晶之间产生的相互作用, 在分子层面上认识了抗冻剂的抗冻机制. 利用分子动力学模拟考察了原子尺度上抗冻剂与水/冰晶相互作用的细节, 并与光谱实验手段结合揭示了抗冻剂的抗冻机制. 本文概述了抗冻剂抗冻机制的研究进展, 总结了温控近红外光谱及分子动力学模拟在抗冻剂与水/冰晶之间相互作用研究的工作进展, 旨在为抗冻剂抗冻机制研究提供新的思路.

关键词: 近红外光谱, 化学计量学, 分子动力学模拟, 抗冻剂, 抗冻机制

Cryopreservation is an essential technology for long-term storage of organs, tissues, cells and other biological samples. During cryopreservation, antifreeze agents are commonly used to reduce the freezing point of the system and inhibit the formation of ice crystals (ice nucleation, ice growth, and ice crystal recrystallization), thereby avoiding damage to biological samples caused by uncontrolled ice formation at low temperature. However, due to the difficulty in obtaining microscopic details of the interaction between antifreeze agents and water/ice in experiment, the mechanism of antifreeze has not yet been clearly understood. The hydrogen-bonded structure of water is very sensitive to temperature changes. By combining temperature-dependent near-infrared spectroscopy (NIRS) and chemometric methods, the hydrogen-bonded structure of water in low-temperature environments and the interactions between antifreeze agents and water/ice crystals are studied. The antifreeze mechanisms are understood at the molecular level using spectral information of water that changes with temperature. The details of the interaction between antifreeze agents and water/ice crystals at the atomic level are investigated using molecular dynamics (MD) simulation, and the antifreeze mechanisms are revealed by combining spectroscopic experimental methods. This Account provides an overview of the research progress on the antifreeze mechanism of antifreeze agents, with a focus on the recent advances in the study of the interaction between antifreeze agents and water/ice crystals using temperature-dependent NIRS and MD simulations. Overall, the Account aims to provide new ideas for the study of antifreeze mechanisms and deepen our understanding of the molecular details of the antifreeze mechanism. Finally, the challenges and prospects of using NIRS to reveal the antifreeze mechanism of antifreeze agents are discussed and possible further improvements are proposed, such as developing more effective chemometric methods to extract the spectral information of water molecules with different hydrogen-bonded structures from the NIRS of water, introducing importance sampling technique specially designed for water icing into MD simulations to enhance the sampling efficiency, so that MD simulations can be used to explore the entire process of water freezing inhibition by antifreeze agents, deepening the understanding of the antifreeze mechanism.

Key words: near-infrared spectroscopy, chemometric method, molecular-dynamics simulation, antifreeze agents, mechanism of antifreeze

引用此文

王海朋, 蔡文生, 邵学广. 抗冻剂抗冻机制的近红外光谱与分子模拟研究^★[J]. 化学学报, 2023, 81(9): 1167-1174.

Haipeng Wang, Wensheng Cai, Xueguang Shao. Antifreeze Mechanism of Antifreeze Agents by Near Infrared Spectroscopy and Molecular Simulations^★[J]. Acta Chimica Sinica, 2023, 81(9): 1167-1174.

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图/表 3

图1. (A) x%DMSO-水混合物的NIRS; (B) 水和DMSO的高分辨NIR光谱; (C) x%DMSO-水混合物的高分辨率NIRS; (D) x%DMSO-水混合物在6442 cm-1处的谱峰强度变化[42]

Figure 1. (A) NIRS of x%DMSO-water mixture; (B) transformed NIRS of water and DMSO; (C) transformed NIRS of x%DMSO-water mixture; (D) variation of the peak intensity at 6442 cm-1 of x%DMSO-water mixture[42]

图2. –4 ℃下40 mg?mL-1 PPro溶液中冰生长过程的高分辨NIR光谱成分和冰的特征光谱(A)以及不同浓度的PPro溶液光谱在6142 cm-1处的特征峰强度随时间的变化(B). 其中, (A)中的内插图为冰的特征光谱的放大, 波数区间为6300~6000 cm-1; 40和50 mg?mL-1的PPro溶液实验重复了三次

Figure 2. NIR spectral component with enhanced resolution for ice growth in 40 mg?mL-1 PPro solution (A) and the change of peak intensity at 6142 cm-1 with time of PPro solutions with different concentration (B) at –4 ℃. The inset shows an amplification of the spectra from 6300 to 6000 cm-1. For the concentration of 40 and 50 mg?mL-1, three repeated experiments were conducted. Reproduced from Ref. [43] with permission from American Chemical Society, copyright 2023

图3. 聚脯氨酸(PPro)分子与冰生长面结合的微观视图. (A) 结冰区域的水分子被分类为液态、类冰状和冰, 分别用橙色点、紫色线和青色线表示. 聚脯氨酸(PPro)分子的肽骨架和亚甲基分别以红色NewRibbon表示和绿色球体表示. PPro和冰之间的有效接触区域以QuickSurf表示. 右侧的放大图为接触区域的俯视图和仰视图. (B) PPro亚甲基与接触区域内的类冰状水形成的空腔结合

Figure 3. Adsorption of methyl groups of PPro on the growth surface. (A) Water molecules in the area of ice growth are classified as liquid, ice-like, and ice, shown by orange dots, purple, and cyan lines, respectively. The peptide backbone and methylene groups of PPro are shown in red NewRibbon representation and as green spheres, respectively. Effective contact area between PPro and ice, represented by QuickSurf. Right-hand side: top and bottom views of the contact area. (B) Binding of the methylene groups to the cavities formed by ice-like water within the contact area. Reproduced from Ref. [43] with permission from American Chemical Society, copyright 2023

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抗冻剂抗冻机制的近红外光谱与分子模拟研究^★

Antifreeze Mechanism of Antifreeze Agents by Near Infrared Spectroscopy and Molecular Simulations^★

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抗冻剂抗冻机制的近红外光谱与分子模拟研究★

Antifreeze Mechanism of Antifreeze Agents by Near Infrared Spectroscopy and Molecular Simulations★

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抗冻剂抗冻机制的近红外光谱与分子模拟研究^★

Antifreeze Mechanism of Antifreeze Agents by Near Infrared Spectroscopy and Molecular Simulations^★