Insight into molecular interaction between shrimp and white spot syndrome virus through MjsvCL-VP28 complex: an in-silico approach

Abstract

White Spot disease is a devastating disease of shrimps caused by White Spot Syndrome Virus in multifarious shrimp species. At present there is no absolute medication to suppress the disease hence, there is an urgent need for development of drug against the virus. Molecular interaction between viral envelope protein VP28 and shrimp receptor protein especially chitins play a pivotal role in ingression of WSSV. In the present study, we have tried to shed light on structural aspects of lectin protein in Marsupenaeus japonicus (MjsvCL). A structural insight to the CTLD-domain of MjsvCL has facilitated the understanding of the binding mechanism between the two proteins that is responsible for entry of WSSV into shrimps. Further, incorporation of molecular dynamics simulation and MMPBSA studies revealed the affinity of binding and certain hotspot residues, which are critical for association of both the proteins. For the first time we have proposed that these amino acids are quintessential for formation of VP28-MjsvCL complex and play crucial role in entry of WSSV into shrimps. Targeting the interaction between VP28 and CTLD of MjsvCL may possibly serve as a potential drug target. The current study provides information for better understanding the interaction between VP28 and MjsvCL that could be a plausible site for future inhibitors against WSSV in shrimps. Communicated by Ramaswamy H. Sarma