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识别潜在的水病毒抑制剂:针对A42R蛋白的化研究

Carolyn N Ashley¹, Emmanuel Broni¹, Chanyah M Wood^1,2

¹Department of Medicine, Loyola University Medical Center, Loyola University Chicago, Maywood, IL, United States.

Frontiers in cellular and infection microbiology

|March 19, 2024

概括

计算查发现了七种有前途的化合物,这些化合物针对A42R蛋白来治疗Mpox (麻疹病毒). 这些新型抗病毒药物表现出比现有治疗方法更高的结合亲和力和稳定性,为对抗骨质瘤病毒提供了新的希望.

科学领域:

病毒学病毒学
计算化学的计算化学
药物发现药物发现药物发现

背景情况:

麻疹病毒 (MPXV) 是一种新兴的动物感染威胁,在2022年5月至10月期间,全球报告了超过8万例病例.
目前还没有FDA批准的针对MPXV的治疗方法,这凸显了急需开发新型抗病毒药物的迫切需要.
类似MPXV A42R的蛋白质是对抗orthopoxvirus的抗病毒疗法的保护和关键标.

研究的目的:

使用计算药物发现方法识别潜在的MPXV A42R抑制剂.
评估已识别的化合物的结合亲和力,稳定性和潜在的抗病毒活性.

主要方法:

从TCM,AfroDb和PubChem数据库对MPXV A42R蛋白 (PDB ID: 4QWO) 的36,366种化合物的虚拟选,使用AutoDock Vina.
分子对接,MM/PBSA计算和100 ns分子动力学模拟以评估结合亲和力和复杂稳定性.
通过PASS预测和结构相似性搜索来评估潜在的抗病毒疗效.

主要成果:

七种化合物 (PubChem CID: 11371962,ZINC000000899909,ZINC000001632866,ZINC000015151344,ZINC000013378519,ZINC000000086470,ZINC000095486204) 的结合亲和度 (7.2~8.3 kcal/mol) 比特科里姆酸盐 (6.7 kcal/mol) 的结合亲和度更高.
与tecovirimat.com相比,MM/PBSA和分子动力学模拟证实了识别的化合物的优越结合自由能量 (-73.252到-97.140 kJ/mol) 和稳定性.
PASS预测表明所有七种化合物的潜在抗病毒活性,ZINC000001632866和ZINC000015151344特别被预测为天花病毒抑制剂.

结论:

七种计算识别的化合物显示出作为针对MPXV A42R蛋白的新型抗病毒药物的显著潜力.
这些化合物表现出有希望的结合亲和性和分子稳定性,超过了参考药物tecovirimat.
需要进一步的实验验证,以确认这些化合物对Mpox和其他orthopoxvirus的治疗疗效.

关键词:

接收人接收人生物活动预测预测.分子对接的分子对接.分子动力学模拟模拟的水病毒病毒.脊髓炎病毒脊髓炎病毒德科维里马特 (tecovirimat) 是一个

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