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Discover3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.
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 Autodoek program and simulated the molecular dynamic properties at SGI 03800 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, electronstatie and some hydrophobic effects, which provide an important reference for further studying the designing of medicine.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2006年第3期535-537,共3页
Chemical Journal of Chinese Universities
基金
吉林省2003年科技发展计划基金(防治'非典'专项)(批准号:0000297)资助.
