分子对接技术在色谱配基筛选中的应用与优化

Application and optimization of docking method for screening ligands in chroma-tography

分子对接技术是药物虚拟筛选的重要手段,将它应用到固定化配基与蛋白质相互作用的研究中需要改进。以目标蛋白质整体为研究对象,采用不同大小的滚球分子计算生成不同的蛋白质表面,分析在不同表面上的对接结果与配基吸附容量间的相关性。结果表明固定化配基与蛋白质相互作用主要发生在蛋白质表面上,并在以滚球分子半径>5.0(?)计算生成的蛋白质表面上的对接结果更能反映固定化配基与蛋白质的真实作用。

Molecular docking is an important method in drug virtual screening, and it should be improved applying in the study of interaction between immobilized ligand and protein. The improved docking simulations were performed on the whole proteins and the results were recollected on different surfaces which were calculated by use of different roll ball sizes. After calculating the relevance of the energy scores and adsorbent capacities, the results have shown that immobilized ligands mainly interacte with proteins on surfaces and the more suitable ball size should be larger than 5.0 A.