Probing Pregnane-3,20-Dione, 17,21-[(Methylborylene)Bis(Oxy)]-, (5. Beta)- as an Antiviral Candidate Against White Spot Syndrome Virus (WSSV): Molecular Docking and Simulation Approach

Abstract

White spot syndrome virus (WSSV) is a highly infectious virus that poses an imminent threat to global shrimp aquaculture and is responsible for significant mortality in shrimp farms. There is a lack of targeted drug therapy options for preventing or treating WSSV. Consequently, these envelope proteins have garnered attention as an alternative focus for drug development at the molecular level. In the current study, the binding efficiency of pregnane-3,20-dione, 17,21-[(methylborylene)bis(oxy)]-, (5. beta)-, a compound identified from Turbianria ornata, was predicted. The target proteins were major envelope proteins VP28, VP24, and VP110 of WSSV. The ligand structure was generated using PubChem and the SMILES platform. Docking was performed using AutoDock 4.2, employing blind docking to identify the preferred binding sites autonomously. A 100-nanosecond molecular dynamics (MD) simulation was conducted for each protein–ligand complex using Desmond software to evaluate the stability and dynamics of these interactions. The complexes exhibited minimum values for both docking scores and binding energies. The additional data on root mean square deviation (RMSD) and root mean square fluctuation (RMSF) further supported the stability of proteins and ligands. The compound’s strong and stable binding with multiple WSSV envelope proteins suggests its potential as a broad-spectrum antiviral agent against WSSV. The study found that the compound pregnane-3,20-dione, 17,21-[(methylborylene)bis(oxy)]-, (5. beta)- demonstrated high binding affinity Turbinaria ornata and stability with the viral envelope proteins VP28, VP24, and VP110, indicating strong antiviral potential against WSSV.