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<p>Tick-borne diseases caused by the Bhanja virus (BHAV) have recently emerged as a significant threat to both human and livestock health. Currently, there are no approved antiviral agents available to control BHAV infection, highlighting the urgent need to identify potential therapeutic targets and effective drugs. Since nucleoprotein is a key structural and functional component essential for the replication and assembly of RNA viruses, we hypothesized that inhibition of the BHAV nucleoprotein could suppress viral growth and replication. In this study, we employed a structure-based drug repurposing approach to identify existing antiviral compounds capable of targeting the BHAV nucleoprotein. The three-dimensional structure of the BHAV nucleoprotein was modeled and subjected to molecular docking with 50 known antiviral drugs. Among them, saquinavir demonstrated the highest binding affinity and most favorable interaction profile. To further evaluate the thermodynamic stability of the nucleoprotein–saquinavir complex, molecular dynamics (MD) simulations were performed for 150 ns in triplicate. The simulation analyses confirmed the structural stability and sustained interaction of saquinavir with the BHAV nucleoprotein over time. Overall, our findings suggest that saquinavir may serve as a promising repurposed therapeutic candidate for the inhibition of BHAV replication, offering a potential strategy for the control of tick-borne viral diseases.</p>

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Structure-based virtual screening and molecular dynamics reveal saquinavir as a potential inhibitor of the Bhanja virus nucleoprotein

  • 期刊论文

  • 发表日期：

    2026年7月7日

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  • Md Aquib Khan,
  • Sarfraz Anwar,
  • Ankur Singh,
  • Shivani Tyagi,
  • Sintu Kumar Samanta,
  • Pramod Katara

摘要

Tick-borne diseases caused by the Bhanja virus (BHAV) have recently emerged as a significant threat to both human and livestock health. Currently, there are no approved antiviral agents available to control BHAV infection, highlighting the urgent need to identify potential therapeutic targets and effective drugs. Since nucleoprotein is a key structural and functional component essential for the replication and assembly of RNA viruses, we hypothesized that inhibition of the BHAV nucleoprotein could suppress viral growth and replication. In this study, we employed a structure-based drug repurposing approach to identify existing antiviral compounds capable of targeting the BHAV nucleoprotein. The three-dimensional structure of the BHAV nucleoprotein was modeled and subjected to molecular docking with 50 known antiviral drugs. Among them, saquinavir demonstrated the highest binding affinity and most favorable interaction profile. To further evaluate the thermodynamic stability of the nucleoprotein–saquinavir complex, molecular dynamics (MD) simulations were performed for 150 ns in triplicate. The simulation analyses confirmed the structural stability and sustained interaction of saquinavir with the BHAV nucleoprotein over time. Overall, our findings suggest that saquinavir may serve as a promising repurposed therapeutic candidate for the inhibition of BHAV replication, offering a potential strategy for the control of tick-borne viral diseases.