以3CLpro为靶标的抗SARS-CoV-2药物的虚拟筛选

Virtual Screening of Anti-SARS-CoV-2 Drugs Targeting 3CLpro

全球正遭受着新冠肺炎的肆虐,有针对性的特效药的缺乏和治疗方法的单一,严重影响了新冠肺炎的治疗。为了寻找能够有效抑制新冠肺炎蔓延的药物,利用计算机辅助药物设计技术,以SARS-CoV-2病毒的3C蛋白酶(3CLpro)为靶点,进行虚拟筛选,选取了临床上具有显著抗病毒活性的中西药以及课题组内合成的小分子进行研究。分子对接结果显示,14个小分子的打分值(total score)>6。课题组合成的小分子Sit-144和瑞德西韦(Remdesivir)打分最高,分别为8.9413和8.0471,并且Sit-144高于Remdesivir,说明Sit-144的抗SARS-CoV-2活性可能要高于Remdesivir,为新冠肺炎的治疗提供支持。

The world is suffering from new crown pneumonia,lack of targeted specific drugs,single treatment methods,which severely affected the treatment of new crown pneumonia.In order to find drugs that can effectively inhibit the spread of new coronary pneumonia,this study uses computer-aided drug design for virtual screening,targeting the 3C protease(3CLpro)of SARS-CoV-2 virus.Chinese and Western medicines with clinically significant antiviral activity and small molecules synthesized in the research group were selected.The molecular docking results show that there are 14 small molecules with a total score greater than 6,of which Sit-144 and Remdesivir score the highest,8.9413 and 8.0471 respectively.This shows that Sit-144’s anti-SARS-CoV-2 activity may be higher than that of Remdesivir,providing candidate drug support for the treatment of new coronary pneumonia.