为了探讨α-乳白蛋白(α-lactalbumin,α-LA)降低丙烯酰胺血液学毒性作用机理,通过分子对接法探究α-LA与丙烯酰胺(Acrylamide,ACR)能否相互作用及其对接结合位点,并运用分子动力学仿真方法分析α-LA-ACR结合物稳定性.分子的准备和对接采用UCSF Chimera和其中的Auto Dock Vina,分子动力学仿真以ubuntu虚拟机中Gromacs为基础进行模拟计算.α-LA和ACR分子对接结果表明二者间有相互作用的可能.在分子动力学模拟中,分别对α-LA均方根误差(RMSD)、回转半径(Rg)和均方根浮动(RMSF)进行分析.将ICR小鼠随机分为4组,分别为对照组、ACR组、α-LA组、(α-LA+ACR)组,每天1次连续灌胃21 d,结束后,心脏取血,对全血进行分析,并测定红细胞的渗透脆性.结果表明,α-LA与ACR的相互作用对α-LA结构产生了较大影响.ACR能显著改变小鼠多项血液指标,并且能显著增大红细胞渗透脆性,而α-LA对ACR血液学毒性有抑制作用.文章为探究α-LA与ACR相互作用时如何降低ACR对人体负面影响提供了理论依据.
Study on the mechanism of α-Lactoglobulin against Acrylamide hematological toxicity based on molecular docking method
In order to explore the mechanism of α-lactalbumin against Acrylamide hematological toxicity,α-lactalbumin(α-LA)was studied by molecular docking.α-LA can interact with ACR and explore its docking binding sites,which are analyzed stability of α-LA and ACR con-jugate by molecular dynamics simulation.UCSF chimera and auto dock Vina are mainly used for molecular preparation and docking.Molecular dynamics simulation is mainly based on GROMACS in Ubuntu virtual machine.The molecular docking results of α-LA and ACR show that there is a possibility of interaction between them.In molecular dynamics simulation,the root mean square error(RMSD),radius of gyration(RG)and root mean square floating(RMSF)of α-LA are analyzed.ICR mice were randomly divided into four groups:control,ACR,α-LA,(α-LA+ACR)groups with one daily ig.for 21 d.After the ig,cardiac blood was collected,whole blood was analyzed,and the osmotic fragility of red blood cells was determined.The results show that the interaction between α-LA and ACR is exist and the structure of α-LA has a great influence.ACR can significantly change several blood indexes in mice,and can significantly increase erythrocyte permeability fragility,while α-LA can in-hibit the toxicity of ACR hematology.The article looks forword future exploration and it provides a theoretical basis for how to reduce the nega-tive impact of ACR on human body when α-LA and ACR act at the same time.
万方数据
维普
