基于结构的快速查告知新冠肺炎疾病 (COVID-19) 爆发的潜在代理人
Zhi-Wei Yang1,2, Yi-Zhen Zhao1, Yong-Jian Zang1
1MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Science, Xi'an Jiaotong University, Xi'an 710049.
概括
这项研究选了用于COVID-19治疗的现有药物. 阿比多尔,诺基因和雷姆迪西维尔通过抑制病毒的进入和释放显示出潜在的潜力.
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:
- 2019年新冠病毒病 (COVID-19) 在全球迅速蔓延,迫切需要开发有效的抗病毒药物.
- 识别具有潜在治疗益处的现有药物可以加速治疗策略.
研究的目的:
- 针对新型冠状病毒的关键蛋白质,对商用药物进行基于结构的虚拟查.
- 确定潜在的候选药物用于预防和治疗COVID-19.
主要方法:
- 使用基于结构的虚拟选.
- 评估了与人类血管酶转化酶II (ACE2) 和病毒蛋白 (主要蛋白酶,尖端,包裹,膜,核囊) 的药物相互作用.
主要成果:
- 阿比多尔,诺基因和雷姆迪西维尔通过与ACE2,尖峰和包膜蛋白结合,显示出抑制病毒进入和释放的潜力.
- 由于类似的结合模式,NHC (β-d-N4-基丁) 和特利亚扎维林显示出有前途.
- 对主要蛋白酶 (3CLpro) 的查确定了米托瓜,甲福明,比古安酸化物,酸,咖啡酸,硫黄胺和乙烯基半氨酸作为潜在的抑制剂.
结论:
- 现有的几种药物和化合物通过向病毒进入/释放或主要蛋白酶,显示出对COVID-19治疗的潜力.
- 对这些已识别的药物进行进一步的临床研究是为COVID-19治疗的必要.
关键词:
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