Interaction investigations of crustacean β‐GBP recognition toward pathogenic microbial cell membrane and stimulate upon prophenoloxidase activation

Abstract

In invertebrates, crustaceans' immune system consists of pattern recognition receptors (PRRs) instead of immunoglobulin's, which involves in the microbial recognition and initiates the protein-ligand interaction between hosts and pathogens. In the present study, PRRs namely β-1,3 glucan binding protein (β-GBP) from mangrove crab Episesarma tetragonum and its interactions with the pathogens such as bacterial and fungal outer membrane proteins (OMP) were investigated through microbial aggregation and computational interaction studies. Molecular recognition and microbial aggregation results of Episesarma tetragonum β-GBP showed the specific binding affinity toward the fungal β-1,3 glucan molecule when compared to other bacterial ligands. Because of this microbial recognition, prophenoloxidase activity was enhanced and triggers the innate immunity inside the host animal. Our findings disclose the role of β-GBP in molecular recognition, host-pathogen interaction through microbial aggregation, and docking analysis. In vitro results were concurred with the in silico docking, and molecular dynamics simulation analysis. This study would be helpful to understand the molecular mechanism of β-GBP and update the current knowledge on the PRRs of crustaceans.

Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 Guanine-N7 methyltransferase (nsp14) for identifying antiviral inhibitors against COVID-19

“…Suitable template structures are searched within Protein Data Bank using BLASTp with default parameters (Rayalu et al, 2012;Selvaraj, Sivakamavalli, Vaseeharan, et al, 2014). Template deciding factors are structure with maximum identity with a high score, lower e-value, and functionally similar proteins (Fazil et al, 2012;Sivakamavalli et al, 2014). The sequence alignment between the template with the target protein is performed by using the PRALINE tool for better visualization and to compare/analyze the high and low conserved amino acids between template and target sequences (Bawono & Heringa, 2014;Selvaraj, Sivakamavalli, Baskaralingam, et al, 2014).…”

Molecular Interactions of β-(1→3)-Glucans with Their Receptors

“…However, an attempt to understand their specificity for β-(1→3)-glucan using in silico docking and molecular dynamics simulation were reported recently. For example, the recognition domain of β-GBP from Episesarma tetragnonum was computed by homology with the catalytic domain of a laminarase from Thermotoga maritima [103]. The author identified a polar groove at the central core of the protein where only laminarin can fit.…”

Structural and biochemical assessment of the molecular binding of hexylresorcinol to insect immune phenoloxidase: A quest for a new insecticidal activity

“…The numerical value of 332.0 fixes the units of the electrostatic energy to kilocalories per mole. To ensure that no energy contribution can be higher than the clash penalty the electrostatic energy is cut off at the level corresponding to a distance of 2.0 Å for distances less than 2.0 Å (Sivakamavalli et al 2014).…”