Unearthing Nature's Defenders: A Computational Quest to Harness Plant Metabolites against the White Spot Syndrome Virus (WSSV) of Shrimp

Abstract

This study addresses the global threat posed by the White spot syndrome virus (WSSV) to the aquaculture sector, causing substantial economic losses and impacting food security. The research explores a novel strategy using plant metabolites with proven antiviral properties as an eco-friendly alternative to traditional chemical treatments. Employing molecular docking and several bioinformatics tools, 63 plant metabolites are screened for their potential to inhibit WSSV. Hyperoside, Quercetin, and Rutin emerge as top candidates, demonstrating the highest binding affinities with crucial viral proteins. The investigation focuses the molecular interactions between these plant metabolites and WSSV, identifying binding sites and drug surface hotspots. Biological property analysis confirms the suitability of these compounds as WSSV inhibitors without adverse effects. The study not only offers a promising environmentally friendly approach to combat WSSV but also contributes valuable insights into natural product-based antiviral therapies in aquaculture. By unveiling the potential of plant metabolites, this research lays the foundation for innovative strategies to protect global aquaculture and mitigate viral diseases in diverse aquaculture settings. Further experimental verification through in vitro and in vivo studies is strongly recommended to validate these encouraging findings.