Interdiction of Protein Folding for Therapeutic Drug Development in SARS CoV-2
Interdiction of Protein Folding for Therapeutic Drug Development in SARS CoV-2
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DOI：
10.1021/acs.jpcb.0c03716
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发表时间：
2020-09-24
影响因子：
3.3
通讯作者：
Rabitz, Herschel A.
中科院分区：
文献类型：
--
作者：
Bergasa-Caceres, Fernando;Rabitz, Herschel A.
在本文中，我们预测了严重急性呼吸综合征（SARS）冠状病毒-2蛋白Nsp3核糖磷酸酶结构域和刺突蛋白受体结合结构域的折叠起始事件。计算采用顺序崩溃模型和晶体结构来确定两种病毒蛋白的初始接触形成事件所涉及的片段。初始接触位置可能为治疗药物的开发提供良好的靶点。所提出的策略是基于药物结合到接触位置，从而旨在防止蛋白质折叠。多肽被认为是这种蛋白质折叠阻断药物的自然选择。
In this article, we predict the folding initiation events of the ribose phosphatase domain of protein Nsp3 and the receptor binding domain of the spike protein from the severe acute respiratory syndrome (SARS) coronavirus-2. The calculations employ the sequential collapse model and the crystal structures to identify the segments involved in the initial contact formation events of both viral proteins. The initial contact locations may provide good targets for therapeutic drug development. The proposed strategy is based on a drug binding to the contact location, thereby aiming to prevent protein folding. Peptides are suggested as a natural choice for such protein folding interdiction drugs.