基于分子对接研究小分子对冰核蛋白的微观抑制机理  

Microscopic Inhibition Mechanism of Small Molecules on Ice Nucleation Protein Based on Molecular Docking

作　　者：胡响响 丁雅丽 冯玄 张然 石彤非[2,3] 卫来 HU Xiangxiang;DING Yali;FENG Xuan;ZHANG Ran;SHI Tongfei;WEI Lai(Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matter Physics,College of Physical Science and Technology,Yili Normal University,Yining 835000,Xinjiang,China;State Key Laboratory of Polymer Physics and Chemistry,Changchun Institute of Applied Chemistry,Chinese Academy of Sciences,Changchun 130022,China;School of Applied Chemistry and Engineering,University of Science and Technology of China,Hefei 230026,China)

机构地区：[1]伊犁师范大学物理科学与技术学院,新疆凝聚态相变与微结构实验室,新疆伊宁835000 [2]中科院长春应用化学研究所,高分子物理与化学国家重点实验室,长春130022 [3]中国科学技术大学应用化学与工程学院,合肥230026

出　　处：《华东理工大学学报（自然科学版）》2022年第1期1-7,共7页Journal of East China University of Science and Technology

基　　金：国家自然科学基金(21674114)。

摘　　要：使用分子模拟软件AutoDock研究了甘油和三聚甘油分子与北方假单胞菌的冰核蛋白(PbINP)模型之间的相互作用,以期阐释聚甘油对冰核细菌丁香假单胞菌冰核蛋白(INP)冰成核抑制行为的分子机理,以及该机理是否在INP类结构中具有普适性。模拟结果显示了配体分子与TXT(T表示苏氨酸,X表示其他残基)结冰模板和酪氨酸(TYR)阶梯结构之间的不同结合能力,并且在配体与TXT结冰模板的结合中发现有INP的其他残基参与结合。表明配体分子与INP的特异性结合可能适用于其他具有类似结构的INP。该结果为聚甘油作为冷冻保护材料的开发和进一步理解INP的结冰机理提供了有用的理论信息。Ice nucleation protein(INP),which exists widely in nature,can induce water molecules to arrange regularly at micro scale resulting in elevated freezing point,but their tertiary structures have not been determined by experiments.The latest research shows that INP may interact with water molecules to promote the formation of ice nuclei through TXT template of central repeat region,which shares identical structural feature of antifreeze proteins but with larger template area and opposite functionalities.INP also has tyrosine(TYR)ladders to form newβ-helix dimer along dimerization interface,thus increasing the active surface area of protein ice.At the same time,in a series of control experiments,it was found that polyglycerol at a certain concentration obviously combined with the INP of ice nucleation bacteria Pseudomonas syringae and inhibited its ice nucleation activity.In this work,molecular simulation software AutoDock was used to study the binding interaction of ice nucleation protein model of Pseudomonas borealis with glycerol and triglycerol molecules,in order to discover the corresponding inhibition mechanism on ice nucleation proteins and its universality with other INPs.The binding information showed that the ligand molecules expressed different binding abilities to TXT template and tyrosine ladder,and other residues of ice nucleation proteins might participate in the binding with TXT freezing template.

关 键 词：冰核蛋白 分子建模 AUTODOCK 聚甘油 北方假单胞菌 

分 类 号：O641[理学—物理化学]