# From sea to cure: Discovery of marine-derived therapeutics against Fusarium solani in shrimps for enhancing aquaculture sustainability

## TL;DR

Scientists discovered potential marine-based treatments for a fungal disease in shrimps that could improve aquaculture sustainability.

## Contribution

The study identifies three seaweed-derived compounds with strong binding affinity and ADMET properties for targeting Fusarium solani glutamine synthetase.

## Key findings

- Three seaweed metabolites (CID: 359, 11640528, 8768) showed strong binding affinities and negative free energies against F. solani glutamine synthetase.
- MD simulations confirmed the stability and durability of CID: 8768 in binding to the target protein.
- The compounds exhibited favorable ADMET properties and thermodynamic stability, suggesting potential as antifungal therapeutics.

## Abstract

Fusarium solani, an Ascomycota filamentous fungus species, causes shell disease or mycotic infections in wild and farmed shrimps. It causes black gill disease in shrimps, which has no specific treatments, so cutting-edge pharmaceutical research to prevent glutamine synthetase is needed to stop it and reduce its negative effects on aquaculture productivity and health. In silico drug design has been evaluated as an innovative treatment for black gill disease in shrimps caused by F. solani. Initially, molecular docking targeted the Glutamine synthetase (AF-Q9UUN6-F1-v4), utilising a set of 1,191 seaweed metabolites found in the Seaweed metabolite database (SWMD). The three lead compounds, CID: 359 (Phloroglucinol), 11640528 ((6E,10E,14E)-16-(2,5-dihydroxy-3-methylphenyl)-2-hydroxy-2,6,10,14-tetramethyl hexadeca-6,10,14-trien-3-one), and 8768 (Protocatechualdehyde), have binding affinities of −5.752, −5.374, and −5.102 kcal/mol, with negative binding free energies of −16.27, −48.99, and −27.48 kcal/mol, respectively. Additionally, they have excellent ADMET properties, making them safe and effective, whereas HOMO-LUMO and QSAR studies suggest thermodynamic stability and biological activity, notably antifungal efficacy. The compounds were subsequently assessed to verify their durability and binding affinity to the target protein by conducting an MD simulation analysis. In the MD simulation, the ligands evaluated in this study exhibited notable robustness of the proteins’ binding site when complexed with CID: 8768, which suggests a strong interaction between the target and lead compound. Consequently, the compound obtained from the seaweed Polysiphonia lanosa may inhibit the fungal activity of F. solani glutamine synthetase protein, revealing that the compound might be an effective novel therapeutic candidate.