ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Computational repurposing of drug molecules against Chandipura virus nucleocapsid N protein

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

Centre for Bioinformatics, Karpagam Academy of Higher Education, Coimbatore, India

E-mail: mani.bioinfor@gmail.com

Received: 23 September 2025  Accepted: 9 April 2026

Abstract:

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.

Keywords: Chandipura virus; Human encephalitis; Nucleocapsid protein N; Drug repurposing

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-026-04967-3

Chemical Papers 80 (8) 9523–9533 (2026)