微小隐孢子虫次黄嘌呤核苷酸脱氢酶抑制剂的虚拟筛选

In Silico Screening of Cryptosporidium parvum Inosine 5′-Monophosphate Dehydrogenase Inhibitors

为开发新型抗隐孢子虫病药物,本研究采用Autodock和GOLD两种软件,通过计算机虚拟筛选方法,将21种已报道的具有抗隐孢子虫作用的化合物与微小隐孢子虫次黄嘌呤核苷酸脱氢酶(CpIMPDH)和人源IMPDH(IMPDH2)进行对接。综合分析并推测山莴苣素17有望成为CpIMPDH选择性抑制剂,后续工作将以此为基础对山莴苣素17开展进一步的验证性试验。通过计算机虚拟筛选可以减少试验的盲目性,节省人力、物力,加快新兽药的开发进程。

In order to develop new anti-cryptosporidiosis agents,this study docked 21 compounds with anti-Cryptosporidium effect reported with Cryptosporidium parvum inosine 5′-monophosphate dehydrogenase(Cp IMPDH)and human IMPDH(IMPDH2)by in silico screening methods,Autodock and GOLD.The results showed that lactucin 17 may be a selective inhibitor of Cp IMPDH,and follow-up research targeting this compound may lead to novel Cp IMPDH inhibitors.Thus,in silico screening greatly helps reduce the blindness of test,save resources,and speed up the development process of new veterinary drugs.