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森林疾病病毒NS3螺旋酶:洞察结构,活性和抑制剂

Caiying Zhang¹, Yuelong Li², Abdus Samad²

¹Center for Advanced Interdisciplinary Science and Biomedicine of IHM, Division of Life Sciences and Medicine, University of Science and Technology of China, Hefei, Anhui 230001, China; Ganjiang Chinese Medicine Innovation Center, Nanchang 330000, China.

International journal of biological macromolecules

|November 4, 2023

概括

凯萨努尔森林病病毒 (KFDV) 的NS3螺旋酶是潜在的药物标. 研究人员确定了关键的残留物和一种抑制其活性的天然化合物EGCG,为新的KFDV抑制剂铺平了道路.

科学领域:

病毒学病毒学
结构生物学结构生物学
药物发现药物发现药物发现

背景情况:

凯萨努尔森林病病毒 (KFDV) 是一种在印度特有的传播的黄状病毒,对公众健康构成重大风险.
KFDV NS3酶 (NS3hel) 对于病毒复制至关重要,并且是抗病毒疗法的一个有前途的标.

研究的目的:

为了阐明KFDV NS3hel的结构和功能特性.
为了确定KFDV NS3hel.hel.的潜在的药物可用部位和抑制剂.

主要方法:

使用X射线晶体学来确定KFDV NS3hel在它的apo形式和与酸盐复合的结构.
进行了变异性研究,以确定ATPase活性的关键残留物.
生物化学测试和计算对接被用于评估dsRNA结合,ATPase活性和抑制剂相互作用.

主要成果:

晶体结构揭示了ATP水解过程中KFDV NS3hel中的结构转换.
KFDV NS3hel表现出与dsRNA增强的ATPase活性和与DNA的抑制.
突变发生在I,Ia,III,V和VI基因中发现了关键的残留物,这些残留物对于活性至关重要,M419A突变显著降低了ATPase功能.
乙甲基酸盐 (EGCG) 强烈抑制了KFDV NS3hel ATPase活性 (IC50 = 0.8 μM) 并对接到预测的药物可用部位.

结论:

该研究提供了对KFDV NS3hel功能和ATP水解的结构性见解.
作为抑制剂设计的目标,提出了一种涉及M419和W294的甲胺-芳香相互作用.
EGCG显示出对KFDV NS3hel的显著抑制潜力,为开发新型抗病毒药物提供了领先的机会.

关键词:

基亚松尔森林疾病病毒在 NS3 螺旋酶.结构结构是一个结构.

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