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

作者：Wang Yin^*; Yang Ze-Xiao; Yao Xue-Ping

来源：Chemical Journal of Chinese Universities, 2012, 33(5): 996-1000.

DOI：10.3969/j.issn.0251-0790.2012.05.023

• Pseudorabies virus(PRY)
• Thymidine kinase(TK)
• Homology modeling
• Molecular dynamics

To research the methods for the prevention and control of pseudorabies virus(PRV), the thymidine kinase(TK) gene of PRY was amplified with PRY 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. Insight II/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.

• 出版日期2012-5-10
• 单位四川农业大学