Virtual screening of the natural antifoulants: In silico approach to screen lichen metabolites against marine biofoulers

Abstract

AbstractThe present study aims to explore the inhibitory action of lichen metabolites against important protein targets of marine fouling organisms using computational methods. Lichens with their unique ability to produce various secondary metabolites find versatile applications in Biotechnology and allied fields. The 3D structure of target proteins associated with fouling activity of marine organism were collected from the protein data bank (PDB) and the computational docking analysis was performed using the PyRx software with 40 lichen compounds that are collected from PubChem. The lichen compounds were docked against the following protein targets—mannose‐specific lectin CGL1 of Crassostrea gigas, Proximal thread matrix protein 1 PTMP 1 of Mytilus galloprovincialis, and G protein‐coupled receptor (GPCR) of Balanus amphitrite. As there was no experimentally determined structure available for GPCR of B. amphitrite, homology modeling was performed to predict the protein structure. The docking study showed effective binding of lichen compounds to various fouling targets with the binding energies in the range of −10.1 to −5 kcal/mol. Among the lichen compounds studied, roccanin showed the least binding energy for CGL1, PTMP1 and GPCR. The correlation assessments predict a positive relationship between binding energy, molecular weight and retention time. MD Simulation studies were performed using LARMD online tool and the RMSD and radius of gyration (Rg) values was recorded. This study proves that the compounds produced by lichens have high antifouling effect against marine foulers under in silico conditions.