The Epstein–Barr virus (EBV) is a widespread human herpesvirus linked to various diseases, including infectious mononucleosis and certain cancers. While antiviral medications provide some treatment options, no vaccine is currently available.
The BZLF1 gene, which encodes the Zta protein, plays a central role in EBV replication and reactivation. Identifying inhibitors that target this gene could provide a pathway for antiviral drug development.
A study employed computational approaches to analyze plant-derived compounds for their ability to inhibit the EBV BZLF1 gene. Researchers used bioinformatics tools such as PSIPRED and AlphaFold to predict the secondary and tertiary structures of the Zta protein. The physiochemical properties of the protein were assessed using ProtParam while docking studies were conducted through PyRx and CB-Dock to evaluate binding interactions between natural inhibitors and the target protein.
Among the screened phytochemicals, imperatorin showed the lowest binding energy (−6.3 kcal/mol) and met Lipinski’s Rule of 5, which assesses drug-likeness based on molecular properties. Additional pharmacokinetic analysis and molecular dynamics simulations suggested that imperatorin could be a viable candidate.
Computational methods offer an efficient approach to drug discovery. The study highlights the potential of phytochemicals in antiviral research and demonstrates how in silico techniques can contribute to identifying promising drug candidates for EBV treatment.
