| Porcine reproductive and respiratory syndrome is an acute and highly contagious viral infectious diseases, which is characterized by reproductive barrier and respiratory symptoms of sus scrofa, and it is caused by PRRSV infection. Studies have shown that the adhesion of PRRSV is associated with sialic acid in molecule Siglec-1. GP3 is one of the secondary structural proteins of PRRSV, and CD169 is the second receptor genes of PRRSV. CD163, a member of the super family of scavenger receptor(SRCR), was rich in cysteine. It was expressed by phagocytic cells, and as a transmembrane molecule, can only be found in the monocyte or macrophage cell membrane. It was participate in a variety of immune activity, was significant to the normal physiology, and at the same time, was closely related with the development of certain disease. Porcine Reproductive and Respiration Syndrome was harm to the pig industry seriously, mainly characterized by viral infectious diseases of respiratory symptoms and reproductive disorders in sows of all ages. GP2, GP3, GP4, GP5, M and N protein were six kinds of structural protein gene in genome,coded by ORF3, ORF4, ORF2, ORF5, ORF6, ORF7 separately. GP2 was a minor structural protein, and there are few studies on it at present. There was a non essential glycosylation site for viral infection in Gp2 a protein, and the site was formed by two conserved asparagus amide. GP2 b can assist in viral replication and do a role in unpacking PRRSV particles and release, but cannot assemble virus. There was a necessary ion channel acted on virus infection for GP2 b protein.We construct the three-dimensional structure by using homology modeling method, and assess it by using the Ramachandran Plot and Profiles-3D. The optimized method could obtain optimal model that protein docking in ZDOCK, through the Score of ZDOCK to obtain the best combination and the calculation of the 12 active sites. According to calculation results, the binding force in both proteins, which is only performed around site5, is possible binding site. Libdock program was used to screen the drug molecular library, and the model of the two models was obtained. Libdock program was used to screen the drug molecular library, and the function model of the combination was obtained. Based on the calculation data, we design the potential effective drugs, and analyze the distribution of amino acids and the interaction of the active site with the drugs. The experiment has a certain theoretical guidance and application value for the design of PRRSV induced porcine respiratory syndrome drug.Combination of GP2 and CD163 can lead to viral infection, which can be avoid if some drugs can prevent the combination. So it was significant to design a suitable drug to prevent the combination of CD163 and GP2.Virtual high throughput screening method was used to screen the lead compounds. In this study, we search for a suitable template protein and CD163 protein homology modeling. Search for a suitable template protein, and its ligand protein GP2 PRRSV homology modeling. The ZDOCK method was used to carry out docking simulation of two protein, and the binding mode of the two protein was analyzed. Using Libdock molecular docking method was used to design the corresponding drug in the best binding mode. By analying the two protein binding modes, the best combination models can be used to design the corresponding drugs to prevent the combination of the two proteins interaction. The data can be used to design a drug to avoid PRRSV infection. With the same methods, the interaction models of CD169 and GP3 were also investigated. |
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