Phytochemical Screening and Computational Insights into VP26 Inhibitors for Mitigating White Spot Syndrome Virus in Shrimp Aquaculture.

White spot syndrome disease (WSSD) is a contagious disease caused by white spot syndrome virus (WSSV) in shrimp aquaculture. Given its high degree of contagiousness, controlling its rapid spread has proven to be challenging, causing significant economic loss to farmers. To prevent these losses, farmers often resort to the use of large doses of general aquaculture antibiotics. However, prolonged exposure to such antibiotics can lead to adverse effects for both the shrimp and the humans consuming them. Additionally, this practice contributes to the global issue of antimicrobial resistance. Currently, there are no vaccines or antibiotics that specifically target this virus. Therefore, exploring potential compounds through virtual screening offers a promising avenue for finding effective solutions. A total of 1683 phytochemical metabolites from 40 medicinal plants were screened against the target VP26, which plays a pivotal role in virus maturation. Initial screening was performed via ADMET and molecular docking analysis. Furthermore, we evaluated the binding affinity via machine learning-based scoring schemes. Importantly, the compounds displayed applicable toxicity properties during testing with ECOSAR. The binding ability of the compounds was validated with 150 ns of MD simulation. Overall, isocolumbin and urolithin A 3-O-glucuronide had significant effects on the outcomes of all the analyses. Therefore, we believe that this compound could be an alternative therapeutic option to the WSS virus in shrimp aquaculture.