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<p>Chandipura virus (CHPV) is a vesiculovirus of the family Rhabdoviridae that causes encephalitic infections, mainly affecting children under 15 years in Western and Central India. The virus primarily targets the brain and central nervous system and is transmitted by sand flies, mosquitoes, and ticks. CHPV encodes five structural proteins (N, P, M, G, and L), among which the nucleocapsid (N) protein plays a crucial role in the viral life cycle by protecting and packaging the viral RNA. At present, there is no approved vaccine or specific treatment for this infection, underscoring the urgent need for effective therapeutic strategies. The repurposing of drugs is one possible way to identify effective therapeutics to control CHPV infections. In this investigation, the targeted N protein binding site was employed in structure-based virtual screening utilizing FDA-approved drugs. Molecular docking method recognized drug candidates, with strong binding affinity to N protein. Based on molecular dynamic simulation and prime MM-GBSA analysis, Beta-1,2,3,4,6-Penta-O-Galloyl-D-Glucopyranose, Indium-III pentetreotide, Thio-maltohexaose, Hydroxypropyl betadex, and Adrabetadex were identified as therapeutic drug candidates for CHPV. The computational outcomes suggest that these compounds should be further evaluated through in vitro and in vivo analysis as potential therapeutic agents for CHPV.</p>

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Computational repurposing of drug molecules against Chandipura virus nucleocapsid N protein

  • 期刊论文

  • 发表日期：

    2026年6月3日

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  • Gopalakrishnan Shankari,
  • Dhamodharan Prabhu,
  • Muthusamy Sureshan,
  • Jeyaraman Jeyakanthan,
  • Sundararaj Rajamanikandan

摘要

Chandipura virus (CHPV) is a vesiculovirus of the family Rhabdoviridae that causes encephalitic infections, mainly affecting children under 15 years in Western and Central India. The virus primarily targets the brain and central nervous system and is transmitted by sand flies, mosquitoes, and ticks. CHPV encodes five structural proteins (N, P, M, G, and L), among which the nucleocapsid (N) protein plays a crucial role in the viral life cycle by protecting and packaging the viral RNA. At present, there is no approved vaccine or specific treatment for this infection, underscoring the urgent need for effective therapeutic strategies. The repurposing of drugs is one possible way to identify effective therapeutics to control CHPV infections. In this investigation, the targeted N protein binding site was employed in structure-based virtual screening utilizing FDA-approved drugs. Molecular docking method recognized drug candidates, with strong binding affinity to N protein. Based on molecular dynamic simulation and prime MM-GBSA analysis, Beta-1,2,3,4,6-Penta-O-Galloyl-D-Glucopyranose, Indium-III pentetreotide, Thio-maltohexaose, Hydroxypropyl betadex, and Adrabetadex were identified as therapeutic drug candidates for CHPV. The computational outcomes suggest that these compounds should be further evaluated through in vitro and in vivo analysis as potential therapeutic agents for CHPV.