Antiviral Activity of Turmeric (Curcuma longa) Against Potato Virus Y: In Silico Molecular Docking Analysis

Abstract Background: This study explores the antiviral potential of turmeric-derived compounds, particularly curcuminoids, against Potato Virus Y (PVY) strain PVYN-Egypt through in silico molecular docking simulations. The binding interactions of curcumin, bisdemethoxycurcumin, demethoxycurcumin, isorhamnetin, and ribavirin with three key viral proteins—P1 protease, helper component proteinase (HCPro), and coat protein (CP)—were evaluated to assess their therapeutic potential. Results Molecular docking results showed that isorhamnetin had the strongest binding affinity for P1 protease, while curcumin and bisdemethoxycurcumin exhibited favorable binding to both HCPro and CP. The study further analyzed the Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) profiles of the compounds, revealing that most ligands, except curcuminol and ribavirin, demonstrated good oral bioavailability and favorable gastrointestinal absorption. Toxicity concerns were noted for curcuminol and ribavirin. Curcumin and its derivatives, particularly isorhamnetin, emerged as promising antiviral candidates, with bisdemethoxycurcumin showing potential to inhibit viral replication. Ribavirin, while exhibiting moderate binding, presented fewer favorable interactions compared to curcumin derivatives. Conclusion This work provides valuable insights into the design of antiviral agents targeting PVY and suggests that curcumin derivatives may offer an effective solution for PVY management, warranting further experimental validation and optimization for agricultural and pharmaceutical applications.