以碱性聚合酶2(PB2)为靶点的抗流感病毒药物的虚拟筛选

Virtual Screening of Anti-influenza Drugs Tageted at Polymerase Basic Protein-2(PB2)

目的:基于流感病毒的碱性聚合酶2 (PB2)亚基筛选新的抗流感病毒先导化合物.方法:基于SPECS数据库,通过文献限制条件初筛出了282717个化合物,再利用分子对接软件SYBYL,与PB2的活性位点进行对接,筛选出了对21个PB2有潜在抑制活性的中靶化合物.结果:所选中靶化合物能以氢键、π-π相互作用等方式与PB2靶点稳固螯合,有潜在的抗流感病毒活性.结论:中靶化合物可作为先导化合物用于新型抗流感病毒药物开发.

Objective:To screen new anti-influenza virus lead compounds based on influenza virus-based alkaline polymerase 2(PB2)subunits.Method:282717 compounds were screened out initially by literature restriction conditions based on the SPECS database and docked with the active sites of PB2 by the molecular docking software SYBYL.Finally 21 hits with potential inhibitory activity against PB2 were picked out as the target compounds.Result:These hits could be firmly chelated with the PB2 target by hydrogen bonding orπ-πinteraction,possessing potential anti-influenza activity.Conclusion:These hits could be used as lead compounds for the development of novel anti-influenza drugs.