Dipartimento di Scienze Biomolecolari e Biotecnologie, Università degli Studi di Milano, via Celoria 26, 20133 Milano, Italy.
J Antimicrob Chemother. 2012 Aug;67(8):1884-94. doi: 10.1093/jac/dks147. Epub 2012 Apr 25.
Infection with yellow fever virus (YFV), the prototypic mosquito-borne flavivirus, causes severe febrile disease with haemorrhage, multi-organ failure and a high mortality. Moreover, in recent years the Flavivirus genus has gained further attention due to re-emergence and increasing incidence of West Nile, dengue and Japanese encephalitis viruses. Potent and safe antivirals are urgently needed.
Starting from the crystal structure of the NS3 helicase from Kunjin virus (an Australian variant of West Nile virus), we identified a novel, unexploited protein site that might be involved in the helicase catalytic cycle and could thus in principle be targeted for enzyme inhibition. In silico docking of a library of small molecules allowed us to identify a few selected compounds with high predicted affinity for the new site. Their activity against helicases from several flaviviruses was confirmed in in vitro helicase/enzymatic assays. The effect on the in vitro replication of flaviviruses was then evaluated.
Ivermectin, a broadly used anti-helminthic drug, proved to be a highly potent inhibitor of YFV replication (EC₅₀ values in the sub-nanomolar range). Moreover, ivermectin inhibited, although less efficiently, the replication of several other flaviviruses, i.e. dengue fever, Japanese encephalitis and tick-borne encephalitis viruses. Ivermectin exerts its effect at a timepoint that coincides with the onset of intracellular viral RNA synthesis, as expected for a molecule that specifically targets the viral helicase.
The well-tolerated drug ivermectin may hold great potential for treatment of YFV infections. Furthermore, structure-based optimization may result in analogues exerting potent activity against flaviviruses other than YFV.
黄热病毒(YFV)是一种典型的蚊媒黄病毒,感染该病毒会导致严重的发热疾病,伴有出血、多器官衰竭和高死亡率。此外,近年来,由于西尼罗河病毒、登革热病毒和日本脑炎病毒的再次出现和发病率不断上升,黄病毒属得到了更多关注。目前迫切需要有效的抗病毒药物。
我们从 Kunjin 病毒(西尼罗河病毒的澳大利亚变体)的 NS3 解旋酶晶体结构出发,确定了一个新的、未被开发的蛋白位点,该位点可能参与解旋酶的催化循环,因此原则上可以作为酶抑制剂的靶点。对小分子文库进行计算机对接,使我们能够鉴定出一些对新位点具有高预测亲和力的选定化合物。在体外解旋酶/酶测定中证实了它们对几种黄病毒解旋酶的活性。然后评估了它们对黄病毒体外复制的影响。
伊维菌素是一种广泛使用的抗寄生虫药物,被证明是一种非常有效的 YFV 复制抑制剂(EC₅₀ 值在亚纳摩尔范围内)。此外,伊维菌素虽然效率较低,但也抑制了其他几种黄病毒的复制,如登革热病毒、日本脑炎病毒和蜱传脑炎病毒。伊维菌素的作用时间与预期的病毒解旋酶特异性靶向分子一致,即与细胞内病毒 RNA 合成的开始时间一致。
伊维菌素这种耐受性良好的药物可能具有治疗 YFV 感染的巨大潜力。此外,基于结构的优化可能会产生对除 YFV 以外的黄病毒具有强大活性的类似物。