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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 technology is an important means of virtual screening of drugs. It needs improvement to apply it in the research of the interaction between immobilized ligand and protein. Taking the whole target protein as the research object, different protein surfaces were generated by using different sizes of rollerball molecules, and the correlation between docking results and ligand adsorption capacities on different surfaces was analyzed. The results showed that the interaction between immobilized ligand and protein mainly occurred on the surface of protein, and the docking results on the protein surface calculated by the radius of the bleb molecule> 5.0 (?) Reflected the true effect of immobilized ligand and protein .