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16,288,490例感染病例和649,884例死亡。直到现在,没有发现有效的治疗方法。
方法:该病毒使用3-胰凝乳蛋白酶样蛋白酶诱导病毒多蛋白和刺突(S)糖蛋白的活性,以通过人血管紧张素转换酶2受体进入人细胞。阻断这些分子的活性结合位点对于降低病毒的活性和抑制病毒进入人细胞可能是有益的。这里,对接方法用于鉴定一组配体可以进行阻断操作。
结果:结果显示最强的结合亲和力,从高到低排序,对于他达拉非(Cialis)(5型磷酸二酯酶抑制剂,替罗非班(抗血小板),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)。
结论:这些物质可能为对抗当前COVID-19全球大流行的进一步临床研究提供重要帮助。
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).
CONCLUSIONS: These substances may provide vital help for further clinical investigation in fighting against the current global pandemic of the COVID-19.