ArticleIn silico pharmacology2025
Structure-guided drug repurposing and dynamics simulation reveal anti-viral candidates for Bourbon virus.
Article in In silico pharmacology, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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8 authors.
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Abstract
The Bourbon virus (BRBV), a recently identified and life-threatening tick-borne pathogen, represents a significant public health concern due to the current absence of approved therapeutics or vaccines. This study aimed to identify potential anti-BRBV candidates through structure-based drug repurposing and virtual screening targeting the viral glycoprotein, a key mediator of host cell entry. The stereochemical quality and integrity of the high-resolution experimental glycoprotein structure (PDB ID: 5ZKX) were validated using PROCHECK and ERRAT, ensuring its appropriateness for drug development applications. Transmembrane prediction using hidden Markov models (TMHMM) confirmed its type I membrane topology. The most conserved and structurally advantageous location for ligand interaction was found to be Pocket 1, out of the five druggable cavities found by binding pocket analysis. Structure-based virtual screening of an FDA-approved library (
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