转化生长因子β3在石墨烯C_(62)H_(20)表面吸附行为的理论研究  

Theoretical Study on the Adsorption Behavior of Transforming Growth Factorβ3 on the Surface of Graphene C_(62)H_(20)

作　　者：卢信宇 郭雅旭 童明琼 Lu Xinyu;Guo Yaxu;Tong Mingqiong(Shandong Engineering Research Center of Novel Pharmaceutical Excipients,Sustained and Controlled Release Preparations,College of Medicine and Nursing,Dezhou University,Dezhou 253023,China)

机构地区：[1]德州学院医药与护理学院新型药用辅料与缓控释制剂山东省工程研究中心,山东德州253023

出　　处：《山东化工》2024年第13期46-48,52,共4页Shandong Chemical Industry

基　　金：山东省自然科学基金项目(ZR2021MB107);德州学院科研启动基金项目(2019xjrc336);大学生创新创业训练计划校级立项项目(X202310448051)。

摘　　要：石墨烯在进入人体后,因其本身有较大的比表面积和丰富的功能基团而吸附各种各样的生物大分子,但其具体的结合位点和自由能变化却不得而知,因此从微观角度研究石墨烯及其衍生物与生物大分子的吸附行为是至关重要的。本研究基于经典蛋白质-石墨烯材料的界面作用,研究转化生长因子β3与石墨烯C_(62)H_(20)表面的吸附行为。并在该理论基础上,采用基于密度泛函理论(DFT)的第一性原理及分子对接计算方法,得出石墨烯与转化生长因子β3的最佳结合位置在Cys7~Tyr21、Tyr39~Gly46残基附近。两者之间的最低结合能为-12.52 kcal/mol,结合亲和力为662.9 pmol/L。本研究的结论可为实验上探究转化生长因子β3与石墨烯C_(62)H_(20)的相互作用模式提供详细的微观细节和理论支撑。After entering the human body,graphene has a large specific surface area and abundant functional groups to absorb various biomacromolecules,but its specific binding sites and free energy changes are unknown,therefore,it is very important to study the adsorption behavior of graphene and its derivatives with biomacromolecules.In this paper,based on the interface effect of classical protein-graphene materials,the adsorption behavior of transforming growth factorβ3 on the surface of graphene C_(62)H_(20)was studied.Based on this theory,this study uses first principles based on density functional theory(DFT)and molecular docking calculation methods to find that the best binding positions of graphene and transforming growth factorβ3 are Cys7~Tyr21,Tyr39~Gly46 Near residues.The lowest binding energy between the two is-12.52 kcal/mol,and the binding affinity is 662.9 pmol/L.The research in this article provides detailed microscopic details and theoretical support for the experimental exploration of the interaction mode between transforming growth factorβ3 and graphene C_(62)H_(20).

关 键 词：转化生长因子Β3 石墨烯 分子对接 吸附行为 

分 类 号：TQ424[化学工程]