石墨烯与色氨酸相互作用模式的分子模拟研究

The Interaction Between the Graphene and Tryptophan by Molecular Simulation Method

石墨烯是由单原子层组成的二维晶体,生物相容性好、比表面积大、稳定性好,目前被广泛应用于医药领域。本文采用密度泛函理论对色氨酸(Trp)以及两种不同尺寸的石墨烯CS(C62H20)和CL(C186H36)进行了热力学稳定能的计算探究。然后采用分子对接的方法对其进行分别对接并计算了复合物的对接能量,其结合能依次为:-4.62 kcal/mol(CS-Trp)、-4.92 kcal/mol(CL-Trp)。本文的结论为:石墨烯作为色氨酸载体具有一定的稳定性,且其稳定性与石墨烯尺寸大小存在一定关系。

Graphene is composed of a single atomic layer two-dimensional crystal,has a large specific surface area,good biological intermiscibility,good stability and other characteristics,as a drug carrier in recent years.The thermodynamic stability could be exploredby density functional theory(DFT)study for the optimizationof tryptophan(Trp)and two different sizes of graphene:C S(C 62 H 20),C L(C 186 H 36).Then,the molecular docking method was adopted to carry out docking,and the stability energy of the docking compounds was-4.62 kcal/mol(C S-Trp)and-4.92 kcal/mol(C L-Trp).The results showed that the graphene as tryptophan carrier has certain stability,and its stability and graphene size there is a certain relationship.