通过分子对接来研究Covid 19中的抗病毒物质:在研究中
Erkan Oner1, Ilter Demirhan2, Meral Miraloglu3
1Department of Biochemistry, Faculty of Pharmacy, Mersin University, Mersin, 33090, Türkey.
African health sciences
|August 7, 2023
概括
这项研究选了针对SARS-CoV-2主要蛋白酶 (MPro) 的抗病毒药物. 比克特格拉维尔,雷梅西维尔和洛皮纳维尔显示出高的结合亲和力,这表明它们可能是MPro抑制剂.
科学领域:
- 计算机化药物发现.
- 病毒学 病毒学
- 药品化学 药品化学 是一个
背景情况:
- SARS-CoV-2 主蛋白酶 (MPro) 是抗病毒药物开发的关键目标.
- 形方法提供了一种快速且具有成本效益的方法来选潜在的候选药物.
研究的目的:
- 调查现有的抗病毒药物作为SARS-CoV-2MPro.的抑制剂的潜力.
- 通过分子对接来识别对MPro目标具有高结合亲和力的化合物.
主要方法:
- 针对SARS-CoV-2 MPro (PDB ID: 6LU7) 的抗病毒药物的库进行了选.
- 使用AutoDock/Vina.进行了分子对接模拟.
- 分析了蛋白质-连接体相互作用,并使用Discovery Studio 2020生成了3D可视化.
- 使用N3抑制剂作为验证的参考.
主要成果:
- 比克特格拉维尔,雷梅西维尔和洛皮纳维尔与N3抑制剂相比,对SARS-CoV-2MPro的结合 afinities显著更高.
- 费维皮拉维尔,埃姆特里西塔宾和拉米武丁的结合 afinities 显示非常低.
- 其他选的抗病毒化合物表现出与N3抑制剂可比的结合亲和力.
结论:
- 比克特格拉维尔,雷德西维尔和洛皮纳维尔是作为SARS-CoV-2MPro抑制剂进一步调查的有希望的候选人.
- 这些化合物需要进一步进行临床前和临床评估,以确定它们对SARS-CoV-2的抗病毒功效.
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