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通过in silico药物重新定位方法发现拉萨病毒核蛋白抑制剂

Handan Şimşek¹, Şeref Gül^1,2

¹Department of Biology Biotechnology Division, Istanbul University, Istanbul, Turkey.

Journal of biomolecular structure & dynamics

|November 13, 2024

概括

这项研究确定了FDA批准的药物,可以通过向拉萨病毒核蛋白 (NP) 来治疗拉萨热. 对这些潜在的拉萨出血热治疗药物需要进一步验证.

科学领域:

病毒学病毒学
药物发现药物发现药物发现
计算化学计算化学

背景情况:

拉萨热,由拉萨病毒 (LASV) 引起,是非洲重要的公共卫生问题,没有批准的治疗方法.
拉斯维核蛋白 (NP) 对于病毒复制和免疫逃避是必不可少的.

研究的目的:

为了确定现有的FDA批准的药物,可以重新用于治疗拉萨热.
调查针对LASV NP的N端RNA结合域的潜力.

主要方法:

通过分子对接和100ns分子动力学模拟进行in silico药物再利用.
具有约束力的自由能量计算,以评估药物向相互作用.

主要成果:

几种FDA批准的药物,包括metacycline,eltrombopag,glimepiride,lurasidone,paliperidone,prednisone,doxazosin,flavin mononucleotide (FMN) 和pimozide,显示稳定地与LASV NP结合.
确定了与氨基酸Phe176和Arg300的主要相互作用.
诸如FMN,普雷尼松,甲克林,皮莫和格莱梅皮里德等药物表现出与天然配体dTTP相比的结合亲和力.

结论:

重用FDA批准的药物为开发拉萨热病治疗药物提供了一个有前途的战略.
鉴定出的药物需要进一步的实验和临床研究,作为拉萨出血热的潜在治疗方法.

关键词:

拉萨病毒拉萨病毒停靠的对接方式毒品的重新使用.分子动态模拟的分子动态模拟.核蛋白质核蛋白质是一种核蛋白质.

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