| SARS冠状病毒3CL蛋白酶及其抑制剂的理论研究 |
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| 引用本文： | 王嵩,黄旭日,高雪峰,赵熹,孙家锺.SARS冠状病毒3CL蛋白酶及其抑制剂的理论研究[J].高等学校化学学报,2006,27(3):535-537. |
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| 作者姓名： | 王嵩 黄旭日 高雪峰 赵熹 孙家锺 |
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| 作者单位： | 吉林大学理论化学研究所,理论化学计算国家重点实验室,长春,130023 |
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| 摘 要： | 应用AutoDock程序将SARS冠状病毒3CL蛋白酶及其抑制剂配体和受体进行了对接,并用InsightⅡ中的Discover 3模块进行了分子动力学模拟,分析了蛋白酶活性口袋的形状,讨论了其亚基的氢键、静电、疏水等相互作用,为进一步设计药物提供了重要的参考信息.
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| 关 键 词： | SARS冠状病毒3CL蛋白酶 抑制剂 对接 分子动力学模拟 |
| 文章编号： | 0251-0790（2006）03-0535-03 |
| 收稿时间： | 03 14 2005 12:00AM |
| 修稿时间： | 2005-03-14 |
Theoretical Studies on SARS Coronavirus 3CL Proteinase and Its Inhibitor |
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| WANG Song,HUANG Xu-Ri,GAO Xue-Feng,ZHAO Xi,SUN Chia-Chung.Theoretical Studies on SARS Coronavirus 3CL Proteinase and Its Inhibitor[J].Chemical Research In Chinese Universities,2006,27(3):535-537. |
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| Authors: | WANG Song HUANG Xu-Ri GAO Xue-Feng ZHAO Xi SUN Chia-Chung |
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| Institution: | State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China |
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| Abstract: | As a positive stranded RNA virus,SARS virus′s spread and replication are mainly determined by its inner six kinds of protein,including E protein,S protein,M protein,N protein,RNA polyprotein and proteinase.In the six ones,proteinase is closely related to the replication of the SARS virus,and so it is the best and the most important starting point when choosing medicine to kill virus. We docked ligand with receptor by means of Autodock program and simulated the molecular dynamic properties at SGI O3800 Operating Station through utilizing the Discover 3 modules of Insight II and analyzed the contour of proteinase pockets. Additiona-lly,we discussed interaction of subunits,hydrogen bonds,electronstatic and some hydrophobic effects,which provide an important reference for further studying the designing of medicine. |
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| Keywords: | SARS coronavirus 3CL proteinase Inhibitor Docking Molecular dynamics simulation |
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