Molecular Docking of Phytoligands to the viral protein receptor P. monodon Rab7.

Jerrine Joseph,Muthiyah Muthuswamy,Arumugam Suresh,Muthusamy Kaliraj,Raj Bhaskaran

doi:10.6026/97320630013116

Abstract

The development of shrimp aquaculture has been severely affected by viral diseases resulting in a huge economic burden to the industry. White spot disease (WSD) has caused severe mortality in farmed shrimp in many countries. Globally aquaculture industries face huge economic losses due to rapid spread of White Spot Syndrome Virus (WSSV) disease that can cause 100% mortality in a short period of 3-10 days. In the present study in order to prevent the spread of WSSV disease in shrimps, the receptor, PmRab7 has been chosen as the drug target. Due to the absence of a precise 3D structure of the target, homology-modeling approach was employed to obtain the structure that was validated later. This structure was then used as a template to screen selective phytomolecules as potential antiviral agents and their docking results with the target are analyzed based on their energy scores. Identification of the drug-like molecule obtained from the docking analysis would be used to optimize to a candidate drug. This is expected to play a role of the inhibitor that blocks the binding of the viral protein to the receptor, duly preventing the WSSV disease.

Highlights

Viral diseases strongly affect the shrimp aquaculture industry resulting in a heavy loss to the economy, of all the known viruses in the field of aquaculture, such as, Yellow head virus (YHV), Infectious myonecrosis virus (IMNV), Taura syndrome virus (TSV), White spot syndrome virus (WSSV), and Infectious hypodermal and hematopoietic necrosis virus (IHHNV)
The precise mechanism of entry of WSSV into P. monodon is yet unknown and it is speculated that some receptor proteins viz. viral attachment protein,PmCPB, β – integrin and Penaeus monodon Rab7 (PmRab7) are involved in directing WSSV into the host
Protein Preparation and Homology Modeling: In the isolation and characterization of white spot syndrome virus (WSSV)-binding proteins from shrimp, out of the three membrane-associated molecules identified, a 25-kDa protein was identified that had a primary structure with high homology to the small GTP-binding protein Rab7, named it Penaeus monodon Rab7 (PmRab7)

Summary

Introduction

Viral diseases strongly affect the shrimp aquaculture industry resulting in a heavy loss to the economy, of all the known viruses in the field of aquaculture, such as, Yellow head virus (YHV), Infectious myonecrosis virus (IMNV), Taura syndrome virus (TSV), White spot syndrome virus (WSSV), and Infectious hypodermal and hematopoietic necrosis virus (IHHNV). The White spot disease (WSD), resulting from the infection of WSSV has caused severe mortality in farmed shrimps in many countries [4,5,6]. The WSSV genome has been completely sequenced for four isolates, and more than 50 virus-encoded proteins have been identified as structural proteins [7]. Among these structural proteins, the envelope proteins are extremely important because they are believed to be the first molecules to interact with the host and, play critical roles in cell targeting as well as in triggering host defences. The viral envelope and its structural proteins form the first and most important component of virus to directly come into contact with the shrimp [8, 9]

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Conclusion