COX-2/DHODH双重抑制剂存在可行性的初步对接虚拟筛选研究

首次开展了探索环氧合酶-2(COX-2)和二氢乳清酸脱氢酶(DHODH)双重抑制剂存在的可行性研究工作。通过自建COX-2抑制剂数据库，采用虚拟筛选方法，以DHODH的晶体结构为靶标，对建的COX-2抑制剂数据库进行对接虚拟筛选，筛选出多个对DHODH可能有抑制作用并且具有COX-抑制活性的分子。研究表明，现有数据库中的25000系列、7000系列、26000系列以及33000系列的抑制剂最有可能成为DHODH和COX-2的双抑制剂，特别是其中的2500、7004和7006这三个抑制剂，具有进一步实验研究的价值。

Feasibility study of the existence of dual inhibitors of COX-2/DHODH based on virtual screening

A feasibility study of the existence of dual inhibitors of COX-2/DHODH has been explored for the first time.We constructed a database with inhibitor structures and activities(IC50 or log1/C)using 773 inhibitors of COX-2.Based on the crystal structure of DHODH(PDB code:1d3h),virtual screening was performed against the constructed database.Taking into account docking energy and the molecular activities of COX-2,some compounds were selected.It was found that the inhibitors of series 25000,7000,26000 and 33000 are possible dual inhibitors of COX-2/DHODH and the compounds 25002,7004,7006,in particular,have potential value for real bioassays.