论文标题
在对COVID-19蛋白酶潜在抑制剂的计算机研究中
In Silico Investigations on the Potential Inhibitors for COVID-19 Protease
论文作者
论文摘要
2019年12月，在武汉市中国发现了冠状病毒的一种新颖的冠状病毒菌株。尚无特定疗法，有关Covid-19的治疗的调查仍然缺乏。这促使我们对抗疟疾化合物进行了抗疟疾化合物的硅蛋白酶进行初步研究，以寻找潜在的抑制剂。除了分子对接并通过预测，我们还计算了log P和log S值。在研究的七种化合物中，莫甲酸是COVID-19的潜在抑制剂，其次是氯喹，羟氯喹和磷酸磷脂。因此，这些抗疟疾药物可能是治疗这种新型冠状病毒的潜在药物。目前正在进行有关这些抑制剂的详细分析，并邀请临床研究研究其对Covid-19的潜在药用使用。
A novel strain of coronavirus, namely, COVID-19 has been identified in Wuhan city of China in December 2019. There are no specific therapies available and investigations regarding the treatment of the COVID-19 are still lacking. This prompted us to perform a preliminary in silico study on the COVID-19 protease with anti-malarial compounds in the search of potential inhibitor. We have calculated log P and log S values in addition to molecular docking and PASS predictions. Among the seven studied compounds, mepacrine appears as the potential inhibitor of the COVID-19 followed by chloroquine, hydroxychloroquine and phomarin. Therefore, these anti-malarial drugs may be potential drug candidate for the treatment of this novel coronavirus. A detailed analysis on these inhibitors is currently in progress and clinical studies are invited to investigate their potential medicinal use for the COVID-19.
