Autodock Vina与Discovery Studio在虚拟筛选耐药蛋白抑制剂中的比较

摘要

随着大量与细菌耐药相关的基因的发现和其表达蛋白结构的成功测定,从已有的化合物中通过计算机模拟方法筛选对耐药蛋白靶点有作用的候选化合物,成为了药物发现的一个标准途径.虚拟筛选在耐药基因抑制剂的发现中可以提高效率、降低实验成本.本文介绍了Autodock Vina和Discovery Studio在基于分子对接法的虚拟筛选中的使用,并对比分析其对β-内酰胺酶活性位点的筛选结果.希望通过这种比较促进虚拟筛选在药物设计领域中的应用,提高耐药基因抑制剂的发现速度.%With the increasing discovery of antibiotic resistance gene and determination of the protein structures, it has become a standardized strategy to screen potential protein inhibitors from existing compounds using computer simulation technology. Virtual screening in discoverying antibiotic resistance protein inhibitors heighten the efficiency and reduce experimental cost. In this paper we introduce the using of Autodock Vina and Discovery Stiudio in virtual screening based of molecular docking, and analysis the screening result against β - lactamases active sides. We hope this will help to improve the application of virtual screening in drug design, and to accelarate the finding speed of antibiotic resistance protein inhibitors as well.