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根据多重相似性和网络近距离分析,重新利用药物来应对3型流感

Xinyue Chen¹, Bo Zhou^1,2, Xinyi Jiang¹

¹Chongqing Key Research Laboratory for Drug Metabolism, College of Pharmacy, Chongqing Medical University, Chongqing, China.

Frontiers in pharmacology

|October 16, 2024

概括

奥塞尔塔米维尔显示出治疗类型流感病毒3 (PIV3) 感染的潜力. 这项药物重定向研究通过选已批准的药物用于PIV3治疗,将奥塞尔塔米维尔确定为有前途的候选药物.

科学领域:

病毒学病毒学
药理学药理学是指药理学的学科.
计算化学计算化学

背景情况:

类似流感病毒3 (PIV3) 缺乏经批准的抗病毒药物或疫苗.
药物再利用提供了一种策略,以确定现有的药物用于新的治疗用途.

研究的目的:

通过药物重定向方法识别具有潜在PIV3抑制活性的临床批准药物.
评估候选药物对PIV3标的疗效.

主要方法:

根据疾病和与PIV3的化学相似性,选了2585种已批准的药物.
利用分子对接来评估与PIV3血氨酸-神经氨基酶 (HN) 蛋白的药物结合亲和力.
使用网络近距离分析来测量药物向相互作用.
进行了分子动力学模拟,以确认结合稳定性和自由能量.

主要成果:

十二种候选药物表现出与PIV3.3具有显著的疾病和化学相似性.
与对照药物相比,奥赛塔米维尔在对抗PIV3 HN蛋白质方面表现出更高的对接分数.
网络近距离分析表明奥塞尔塔米维尔,阿米卡辛,利巴维林和链杆菌素的良好相互作用.
分子动力学模拟证实了oseltamivir与HN的稳定结合,具有较低的结合自由能量 (-10.60 kcal/mol).

结论:

根据综合查标准,奥塞尔塔米维尔成为PIV3治疗最有前途的候选人.
这项研究验证了药物重定向方法,用于识别潜在的PIV3疗法.
奥塞塔米维尔的稳定结合和有利的能量表明它对PIV3治疗的可行性.

关键词:

化学相似性化学相似性疾病相似性疾病相似性药物重用是为了改变药物的用途.网络的近距离网络的近距离偏流感病毒 3 3

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