ArticleJournal of computer-aided molecular design2025
Computational exploration and molecular dynamics simulations for investigating the potential inhibitory mechanism of amantadine on the ion channel activity of bovine viral diarrhea virus p7.
Article in Journal of computer-aided molecular design, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
1 citing paper in PubMed.
- Targeting the US21 viroporin of human cytomegalovirus by calcium channel blockers as a new antiviral strategy.Current research in microbial sciences · 2026Article
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Authors and funding
6 authors.
Funding
Abstract
Bovine viral diarrhea virus (BVDV) p7 functions as a viroporin for the ion balance and membrane permeabilization. Blocking the function of the viroporin is a promising strategy for the treatment of viral infection. Previous studies have demonstrated that the antiviral drug amantadine inhibits BVDV replication by inhibiting BVDV p7 activity. However, the mechanism by which amantadine acts against BVDV p7 remains unclear. In this study, AlphaFold2, molecular docking and molecular dynamics (MD) simulations were employed to investigate the binding sites of amantadine on BVDV p7. Structural analysis by AlphaFold2 and MD simulations showed that BVDV p7 may undergo antiparallel oligomerization, forming a stable hexamer that generates a pore channel. Notably, residues E21, Y25, L28, and R34 within the channel are likely involved in ion transport. Subsequently, the interaction of amantadine with BVDV p7 hexamer was investigated by docking studies and MD simulations analysis, indicating residues Y25 and L28 by van der Waals forces, alkyl and Pi-Alkyl interactions with amantadine. Importantly, the hydrogen bonding was observed between the -NH
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