In Silico Evaluation of Curcumin Binding to Zika Virus (ZS3) Protein: Insights into Antiviral Potential

Abstract

Background: Zika virus (ZIKV) (ZS3) is a growing concern, with no approved antivirals targeting its protease. Curcumin, a natural compound with broad antiviral effects, offers potential as a therapeutic scaffold. This study evaluated curcumin’s binding to the ZS3 NS3-protease (NS3-pro) via in silico molecular docking (PDB: 5ZOB, 5YOD), comparing it to Rupintrivir, Pemoline, and Ribavirin.
Methods: Molecular docking was performed using Autodock 4.5 and Discovery Studio to assess binding affinity of curcumin and the comparator ligands to NS3-pro. Key active site interactions and sub-pocket binding were analyzed.
Results: Curcumin showed favorable binding within the NS3-pro active site, interacting with catalytic residues and demonstrating higher predicted affinity than the comparator ligands, with broader sub-pocket contacts.
Conclusion: Curcumin displayed superior docking affinity and interaction stability at the ZS3 NS3-pro active site compared to known antivirals. These findings support curcumin as a promising natural lead for ZS3 antiviral development and future optimization.

How to cite this article:
Hussein U A R, Saad T M, Buni A J, Al-lami R B Q, Abdulrazzaq R, Shakir M N, Jasim A A A S. In Silico Evaluation of Curcumin Binding to Zika Virus (ZS3) Protein: Insights into Antiviral Potential. J Commun Dis. 2025;57(2):74-81.

DOI: https://doi.org/10.24321/0019.5138.202540