Modeling of 3D Structure of Pseudorabies Virus(PRV) Thymidine Kinase and Its Ligand Designing

doi:10.3969/j.issn.0251-0790.2012.05.023

Abstract

Abstract: To research the methods for the prevention and control of pseudorabies virus(PRV), the thymidine kinase(TK) gene of PRV was amplified with PRV DNA as the template by PCR, and cloned into pMD18-T Vector, sequenced and translated into the amino acid sequence of TK using DNAStar software. Then the three-dimensional(3D) structure mode of TK was constructed by the homology modeling method, and the model reliability was determined by both Ramachandran plot and Profile-3D image. InsightⅡ/Binding site, Delphi and Affinity modules were used to explore the possible functional sites and interaction model of the TK and its inhibitor. The results show that Site 1 are the possible active sites and a new low molecular inhibitor, N-phenyl-N'-methylurea, is designed, and the special hydrogen-band interaction may play an important role in inhibiting the enzyme activity. These results may provide new theoretical references and pathway through PRV-TK inhibitors designing to the study of methods of PRV control.

Key words: Pseudorabies virus(PRV), Thymidine kinase(TK), Homology modeling, Molecular dynamics

CLC Number:

O629

TrendMD:

WANG Yin, YANG Ze-Xiao, YAO Xue-Ping. Modeling of 3D Structure of Pseudorabies Virus(PRV) Thymidine Kinase and Its Ligand Designing[J]. Chem. J. Chinese Universities, 2012, 33(05): 996.

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Modeling of 3D Structure of Pseudorabies Virus(PRV) Thymidine Kinase and Its Ligand Designing

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