计算机辅助药物设计在COVID-19药物研发中的应用  

Application of Computer-aided Drug Design to COVID-19

作　　者：张文龙 张超[2] 樊可奕 曹丽敏 赵建栋 梁泰刚[4] Zhang Wenlong;Zhang Chao;Fan Keyi;Cao Limin;Zhao Jiandong;Liang Taigang(First Clinical Medical College,Shanxi Medical University,Taiyuan 030001,China;Second Clinical Medical College,Shanxi Medical University,Taiyuan 030001,China;Basic Medical College,Shanxi Medical University,Taiyuan 030001,China;College of Pharmacy,Shanxi Medical University,Taiyuan 030001,China)

机构地区：[1]山西医科大学第一临床医学院,太原030001 [2]山西医科大学第二临床医学院,太原030001 [3]山西医科大学基础医学院,太原030001 [4]山西医科大学药学院,太原030001

出　　处：《中国药师》2022年第9期1625-1633,共9页China Pharmacist

基　　金：山西省高等学校科技成果转化培育项目-新型肺炎研究专项(编号:6);国家级大学生创新创业训练项目(编号:20210186)。

摘　　要：新型冠状病毒(SARS-CoV-2)引起的世界大流行--新型冠状病毒肺炎(COVID-19)是人类当前面临的严峻考验,为降低人群感染率和死亡率,特异性抗病毒药物的研发迫在眉睫。传统药物研发周期长、成本高,而计算机辅助药物设计(CADD)可通过分子对接、虚拟筛选、机器学习等方法在辅助药物分子的设计与识别,在针对流行病的药物研发中显示出巨大发展潜力。应用CADD能够针对SARS-COV-2病毒的基本结构,包括刺突蛋白、丝氨酸蛋白酶、3C样蛋白酶、木瓜蛋白酶样蛋白酶和RNA依赖性RNA聚合酶等快速找到并设计具有临床应用潜力的药物以对抗COVID-19对人类的威胁。The global pandemic(COVID-19)caused by the 2019 novel coronavirus(SARS-CoV-2)has been a big current challenge recently.In order to reduce the population infection rate and death rate,the development of specific antiviral drugs has become a global public health concern.The traditional drug design and development is time-consuming and high-cost,while computer-aided drug design(CADD)can obtain a series of high-affinity ligands through molecular docking,virtual screening and machine learning,etc,which has exhibited great potential for development in the field of drug design and molecular recognition.CADD can find and design drugs with clinical application potential based on the viral structure,including spike protein,TMPRSS2,Mpro,PLpro and RdRp,etc,to counter the threat of COVID-19 to humans.

关 键 词：新型冠状病毒肺炎 药物设计 计算机辅助药物设计 药物靶点 分子对接 

分 类 号：R914.2[医药卫生—药物化学]