White spot syndrome virus (WSSV) is one of the most important pathogens
that endanger the global shrimp aquaculture. Studies have confirmed that in the
early stage of infection, VP28, the main envelope protein of WSSV, is used as a
viral adhesion protein to bind PcRab7 of Penaeus
chinensis, helping virus enter the host cells, resulting in shrimp
infection. Hence, inhibition of envelope protein VP28 would be a novel way to
deal with the infection. Peptide 2E6 was confirmed to have a high specificity
and blocked virus infection. However, the mechanism by which it combines with
VP28 is not clear. Clarifying the binding mechanism between peptides and VP28
is of great significance for further optimization and screening of antiviral
peptides. In this research, the MD simulation and binding free energy analysis
were implemented to validate and capture intermolecular interactions aims to
clarify the blocking mechanism.
References
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