PDF(Pubmed)
Abstract：
Aim: The purpose of this study is to design and synthesize a new series of sulfamethazine derivatives as potent neuraminidase inhibitors. Materials & methods: A sulfamethazine lead compound, ZINC670537, was first identified by structure-based virtual screening technique, then some novel inhibitors X1-X10 based on ZINC670537 were designed and synthesized. Results: Compound X3 exerts the most good potency in inhibiting the wild-type H5N1 NA (IC50 = 6.74 μM) and the H274Y mutant NA (IC50 = 21.09 μM). 150-cavity occupation is very important in determining activities of these inhibitors. The sulfamethazine moiety also plays an important role. Conclusion: Compound X3 maybe regard as a good anti-influenza candidate to preform further study.
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[Box: see text].
摘要：
目的：本研究的目的是设计并合成一系列新的磺胺二甲嘧啶衍生物作为有效的神经氨酸酶抑制剂。材料与方法：一种磺胺二甲嘧啶铅化合物，ZINC670537，首先通过基于结构的虚拟筛选技术进行鉴定，然后设计并合成了一些基于ZINC670537的新型抑制剂X1-X10。结果:化合物X3在抑制野生型H5NlNA(IC50=6.74μM)和H274Y突变体NA(IC50=21.09μM)方面发挥最良好的效力。150腔占据在确定这些抑制剂的活性方面非常重要。磺胺二甲嘧啶部分也起重要作用。结论：化合物X3可能是一种良好的抗流感候选药物，可以进一步研究。
[方框：见正文]。
[方框：见正文]。
