分子对接技术对二酮哌嗪类物质抑菌机制研究

Study on antibacterial mechanism of diketpiperazine compounds by molecular docking technology

二酮哌嗪类化合物广泛存在于海洋生物中,研究表明其具有一定的抗菌活性.选择海星中存在的常见二酮哌嗪类化合物分别与PBP5、FabI、FabH、FtsZ 4个靶蛋白进行对接,研究二酮哌嗪类化合物抑菌活性机制.利用分子对接技术研究二酮哌嗪类化合物与细菌的结合能力,探究二酮哌嗪类化合物用于抑菌的可能性.对接结果表明,二酮哌嗪类化合物中的化合物2与4种靶蛋白的对接总评分值和左氧氟沙星对接总评分值相近,为今后研究奠定基础.

Diketopiperazine compounds are widely existed in marine organisms,and studies have shown that they have certain antibacterialactivity.In this paper,common monoketopiperazine compounds in starfish were selected for molecular docking with PBP5,Fabl,FabHl and Ftsz,four key antibacterial protein targets,to study the antibacterial activity mechanism of monoketopiperazinecompounds.Molecular docking technology was used to study the binding capacity of diketopiperazine compounds to bacteria,andthe possibility of using one ketopiperazine compound for bacteriostasis was explored.The docking results showed that the totaldocking scores of compound 2 and 4 target proteins were similar to those of levofloxacin,which provided a basis for future research.