In-silicoapproaches to detect inhibitors of the human severe acute respiratory syndrome coronavirus envelope protein ion channel
In-silicoapproaches to detect inhibitors of the human severe acute respiratory syndrome coronavirus envelope protein ion channel
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DOI：
10.1080/07391102.2020.1751300
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发表时间：
2020-04-13
影响因子：
4.4
通讯作者：
Vadde, Ramakrishna
中科院分区：
文献类型：
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作者：
Gupta, Manoj Kumar;Vemula, Sarojamma;Vadde, Ramakrishna
最近在世界范围内爆发的冠状病毒病（COVID-19）大流行与人类“严重急性呼吸综合征”（SARS-CoV2）有关。 SARS-CoV2是一种有包膜病毒，其中存在的E蛋白据报道可形成离子通道，这主要与发病机制有关。因此，人们一直在寻求抑制这些离子通道，这反过来可能有助于控制人类中由 SARS-CoV2 引起的疾病。考虑到这一点，在本研究中，作者采用计算方法来研究人类“SARS-CoV2 E”蛋白的结构和功能及其与各种植物化学物质的相互作用。获得的结果表明，该蛋白质中存在的α螺旋和环在最佳条件下经历随机运动，从而调节离子通道活性；从而有助于 SARS-CoV2 在人类和其他脊椎动物中引起的发病机制。然而，在与 Belachinal、Macaflavanone E 和 Vibsanol B 结合后，人类“SARS-CoV2 E”蛋白的随机运动减少，这反过来又抑制了“SARS-CoV2 E”蛋白的功能。值得注意的是，两种氨基酸，即 VAL25 和 PHE26，在与这三种植物化学物质相互作用时发挥着关键作用。由于这三种植物化学物质，即 Belachinal、Macaflavanone E 和 Vibsanol B，已通过 ADMET（吸收、分布、代谢、排泄和毒性）特性以及“Lipinski 5s 规则”，因此，经过进一步研究，它们可以用作控制 SARS-COV2 引起的疾病的药物。拉马斯瓦米·萨尔马 (Ramaswamy H. Sarma) 通讯
Recent outbreak of Coronavirus disease (COVID-19) pandemic around the world is associated with 'severe acute respiratory syndrome' (SARS-CoV2) in humans. SARS-CoV2 is an enveloped virus and E proteins present in them are reported to form ion channels, which is mainly associated with pathogenesis. Thus, there is always a quest to inhibit these ion channels, which in turn may help in controlling diseases caused by SARS-CoV2 in humans. Considering this, in the present study, authors employed computational approaches for studying the structure as well as function of the human 'SARS-CoV2 E' protein as well as its interaction with various phytochemicals. Result obtained revealed that alpha-helix and loops present in this protein experience random movement under optimal condition, which in turn modulate ion channel activity; thereby aiding the pathogenesis caused via SARS-CoV2 in human and other vertebrates. However, after binding with Belachinal, Macaflavanone E, and Vibsanol B, the random motion of the human 'SARS-CoV2 E' protein gets reduced, this, in turn, inhibits the function of the 'SARS-CoV2 E' protein. It is pertinent to note that two amino acids, namely VAL25 and PHE26, play a key role while interacting with these three phytochemicals. As these three phytochemicals, namely, Belachinal, Macaflavanone E & Vibsanol B, have passed the ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) property as well as 'Lipinski's Rule of 5s', they may be utilized as drugs in controlling disease caused via SARS-COV2, after further investigation. Communicated by Ramaswamy H. Sarma