Theoretical Studies on SARS Coronavirus 3CL Proteinase and Its Inhibitor

Abstract

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.

Key words: SARS coronavirus 3CL proteinase; Inhibitor; Docking; Molecular dynamics simulation

CLC Number:

O641

TrendMD:

WANG Song, HUANG Xu-Ri, GAO Xue-Feng, ZHAO Xi, SUN Jia-Zhong. Theoretical Studies on SARS Coronavirus 3CL Proteinase and Its Inhibitor[J]. Chem. J. Chinese Universities, 2006, 27(3): 535.

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Theoretical Studies on SARS Coronavirus 3CL Proteinase and Its Inhibitor

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