基于分子模拟探索咖啡渣提取物抗冻材料的工业应用

Industrial Application of Antifreezing Material of Coffee Residue Extract Based on Molecular Simulation

世界三大饮料之一的咖啡饮用后产生的副产品咖啡渣是较好的生物质材料,实验发现咖啡渣中的主要成分咖啡因分子能够表达出针对冰核细菌蛋白的抗冰成核活性。本文通过运用分子模拟技术模拟咖啡因分子与冰核细菌蛋白在分子层面的化学作用,揭示了咖啡因分子的抑制作用微观机理,为咖啡渣提取物在控制农作物的霜冻损害和林区植物霜冻保护的化学工艺的进一步开发提供了理论基础。

Coffee grounds,a by-product produced after drinking coffee,one of the world’s three major beverages,is a good biomass materials.Experiments show that caffeine molecules,the main component in coffee grounds,can express anti-ice nucleation activity against ice nucleation bacteria protein.In this paper,the molecular simulation technology is used to simulate the chemical interaction between caffeine molecules and ice nucleation bacteria proteins at the molecular level,which reveals the microscopic mechanism of the inhibition of caffeine molecules,and provides a theoretical basis for the further development of the chemical technology of coffee grounds extract in controlling the frost damage of crops and protecting the frost of plants in forest areas.