严重急性呼吸综合征冠状病毒2型主要蛋白酶与HIV蛋白酶抑制剂对接结构的分子动力学模拟
Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors.
作者信息
Cardoso Wesley B, Mendanha Sebastião A
机构信息
Instituto de Física, Universidade Federal de Goiás, 74.690-900, Goiânia, Goiás, Brazil.
出版信息
J Mol Struct. 2021 Feb 5;1225:129143. doi: 10.1016/j.molstruc.2020.129143. Epub 2020 Aug 23.
In this paper we investigate 10 different HIV protease inhibitors (HPIs) as possible repurposed-drugs candidates against SARS-CoV-2. To this end, we execute molecular docking and molecular dynamics simulations. The data demonstrated that, despite their molecular differences, all HPIs presented a similar behavior for the parameters analyzed, with the exception of Nelfinavir that showed better results for most of the molecular dynamics parameters in comparison with the N3 inhibitor.
在本文中，我们研究了10种不同的HIV蛋白酶抑制剂（HPIs）作为抗SARS-CoV-2的潜在重新利用药物候选物。为此，我们进行了分子对接和分子动力学模拟。数据表明，尽管它们存在分子差异，但除奈非那韦外，所有HPIs在所分析的参数上表现出相似的行为，与N3抑制剂相比，奈非那韦在大多数分子动力学参数上显示出更好的结果。
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