Potential of Curcumin, Andrographolide, and Quercetin as Hantavirus Protein Inhibitors: A Molecular Docking and Immunomodulatory Prediction Study
DOI:
https://doi.org/10.30994/sjp.v8i2.292Keywords:
Andrographolide, Curcumin, Hantavirus, Immunomodulatory, QuercetinAbstract
Hantaviruses are zoonotic pathogens causing diseases, including Hemorrhagic Fever with Renal Syndrome (HFRS) and Hantavirus Cardiopulmonary Syndrome (HCPS), with antiviral therapies. This study evaluated curcumin, andrographolide, and quercetin as hantavirus inhibitors using molecular docking, drug-likeness, pharmacokinetic, and immunomodulatory analyses. Molecular docking was performed using AutoDock Vina through PyRx against proteins: nucleocapsid protein, glycoprotein Gn, and RNA-dependent RNA polymerase (RdRp). Protein–ligand interactions were analyzed using Discovery Studio Visualizer and PyMOL. Drug-likeness and pharmacokinetic properties were assessed using SwissADME, while immunomodulatory activities were predicted using PASS Online and SwissTargetPrediction. Quercetin showed the most favorable binding affinities, particularly against RdRp (−9.1 kcal/mol), followed by andrographolide and curcumin. All compounds complied with Lipinski’s Rule of Five and demonstrated favorable pharmacokinetic profiles. These findings suggest quercetin, andrographolide, and curcumin as promising candidates for hantavirus therapy. However, in vitro, in vivo, and molecular dynamics studies are required to confirm binding stability, antiviral activity, and immunomodulatory effects.
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References
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