抗严重急性呼吸综合征冠状病毒2配体与刺突糖蛋白和3-胰凝乳蛋白酶样蛋白酶的分子对接分析
Molecular Docking Analysis of Anti-Severe Acute Respiratory Syndrome-Coronavirus 2 Ligands against Spike Glycoprotein and the 3-Chymotrypsin-Like Protease.
作者信息
Janabi Ali Hassan Daghir
机构信息
Department of Veterinary Microbiology, College of Veterinary Medicine, University of Al-Qadisiyah, Diwaniyah City, Iraq.
出版信息
J Med Signals Sens. 2021 Jan 30;11(1):31-36. doi: 10.4103/jmss.JMSS_25_20. eCollection 2021 Jan-Mar.
BACKGROUND
The severe acute respiratory syndrome-like disease coronavirus disease 2019 (COVID-19) is a disastrous global pandemic with 16,288,490 infected cases and 649,884 deaths. Until now, no effective treatments are found.
METHODS
The virus uses the 3-chymotrypsin-like protease for inducing the activity of the viral polyproteins and the spike (S) glycoprotein for human cell entry through the human angiotensin-converting enzyme 2 receptor. Blocking the active binding sites of these molecules might be beneficial for decreasing the activity of the virus and suppressing the viral entry to the human cells. Here, docking methods were used to identify a group of ligands may perform the blocking operations.
RESULTS
The results revealed the strongest binding affinities, sorted high to low, for tadalafil (Cialis) (phosphodiesterase type 5 inhibitor, tirofiban (antiplatelet), paraxanthine (central nervous system stimulant), dexamethasone, gentian violet cation (triphenylmethane), salbutamol, and amlodipine (calcium channel blocker).
CONCLUSION
These substances may provide vital help for further clinical investigation in fighting against the current global pandemic of the COVID-19.
背景
严重急性呼吸综合征样疾病冠状病毒病2019（COVID-19）是一场灾难性的全球大流行，有16288490例感染病例和649884例死亡。到目前为止，尚未找到有效的治疗方法。
方法
该病毒利用3-糜蛋白酶样蛋白酶诱导病毒多聚蛋白的活性，并利用刺突（S）糖蛋白通过人血管紧张素转换酶2受体进入人体细胞。阻断这些分子的活性结合位点可能有助于降低病毒活性并抑制病毒进入人体细胞。在此，采用对接方法来识别一组可能进行阻断操作的配体。
结果
结果显示，他达拉非（西力士）（5型磷酸二酯酶抑制剂）、替罗非班（抗血小板药）、对甲基黄嘌呤（中枢神经系统兴奋剂）、地塞米松、龙胆紫阳离子（三苯甲烷）、沙丁胺醇和氨氯地平（钙通道阻滞剂）的结合亲和力最强，按从高到低排序。
结论
这些物质可能为抗击当前全球COVID-19大流行的进一步临床研究提供重要帮助。
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