壳聚糖抗菌的分子机制及其功能化研究

项目名称： 壳聚糖抗菌的分子机制及其功能化研究

项目编号： No.11304214

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 李伟峰

作者单位： 苏州大学

项目金额： 25万元

中文摘要： 壳聚糖是由水产加工的废弃物- - 虾蟹壳中提取的甲壳素脱乙酰化的产物。由于具有良好的抗菌活性、生物相容性和可降解性，壳聚糖在医药、食品、农业、工业等领域有着广泛的应用。在壳聚糖的研究中，如何提高抗菌活性是学术界和工业界普遍关注的问题。但是，由于抗菌效果受诸多因素影响，其抗菌机制并不完全清楚。本课题利用分子动力学模拟等手段，研究壳聚糖与细菌相互作用机制，明确作用靶位、过程及功能化修饰对抗菌效果的影响。我们将重点解决：1）壳聚糖及其衍生物与细胞膜相互作用的动力学和热力学过程，以及对细胞膜结构稳定性的影响；2）正电壳聚糖与负电DNA吸附的动力学过程，以及DNA结构的变化；3）发展壳聚糖衍生物的粗粒化模型，研究复杂的壳聚糖+细胞膜相互作用体系，达到实验技术能够检验的尺度。本研究的成果将对壳聚糖化学，尤其是壳聚糖抗菌活性和生物相容性研究，提供必要的理论预测与科学论证。同时为应用型研究提供新的思路和方

中文关键词： 壳聚糖；抗菌材料；DNA；细胞膜；蛋白质

英文摘要： Chitosan is produced by deacetylation of chitin, which is the structural element in the exoskeleton of crustaceans (such as crab and shrimp). Because of antimicrobial activity, good biocompatibility and biodegradability, chitosan has been widely used in biomedicine, argriculture, food industry and other fields. However, the low antimicrobial activity has limited its academic research and potential applications in industry. Because the antimicrobial activity dependencd is complicated, and limited by the experimental techniques, the antimicrobial mechanism of chitosan is still poorly understood. In this proposal, molecular dynamics simulation will be utilized to study the interactions between chitosan molecules and bacteria components at the atomic level. The purpose of this study is to find the targeting point on bacteria cells and to clarify the effectiveness of different kinds of chemical functional modifications on the antimicrobial activity. In detail, we plan to do the following works: 1) studying the thermodynamics and kinetics of the interactions between chitosan and its derivatives with microbial cell membranes, and the influence of chitosan on membrane stability; 2) studying the binding process between positively charged chitosan molecules and negatively charged DNA duplex, the changing of DNA structure;

英文关键词： Chitosan；Antimicrobial Material；DNA；Cell Membrane；Protein