ArticleBioinorganic chemistry and applications2025
Repurposing Metal-Based Therapeutics for Human Metapneumovirus (HMPV): An Integrative Computational Approach.
Article in Bioinorganic chemistry and applications, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
What it found
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Who cites it
4 citing papers in PubMed.
- Targeting thioredoxin reductase for anti-tuberculosis drug discovery: the inhibitor OSSL_632214.Applied microbiology and biotechnology · 2026Article
- Suppressing viral assembly in human metapneumovirus by targeting fusion protein with natural compounds: a structural dynamics and energetics study.Journal of molecular modeling · 2026Article
- Benzilmonoximethiocarbohydrazide Schiff bases as multifunctional antimalarial and antioxidant scaffolds: synthesis, biological evaluation, and mechanistic insights.RSC advances · 2025Article
- Repurposing Metal-Based Therapeutics for Human Metapneumovirus (HMPV): An Integrative Computational Approach.Bioinorganic chemistry and applications · 2025Article
Corrections and comments
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Authors and funding
5 authors.
Funding
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Abstract
Human metapneumovirus (HMPV) is a respiratory pathogen of global concern, particularly affecting infants, the elderly, and immunocompromised individuals. Despite its prevalence, no targeted antiviral therapies are currently approved. In this study, we employed a structure-guided computational strategy to repurpose clinically approved metal-based drugs as potential HMPV inhibitors. A curated chemical library was screened against the HMPV fusion protein (PDB ID: 5WB0) using high-accuracy molecular docking, followed by molecular dynamics (MD) simulations (2000 ns), binding free energy calculations, and pharmacophore modeling. Top-ranked compounds-Auranofin, silver sulfadiazine, and gallium nitrate-exhibited superior binding affinities (ΔG_binding: -68.5 to -62.7 kcal/mol), stable protein-ligand complexes (RMSD: 2.1-2.4 Å), and consistent interaction profiles when benchmarked against known antivirals ribavirin and favipiravir. Quantum chemical descriptors derived from density functional theory (DFT) and molecular electrostatic potential (MESP) mapping confirmed their favorable electronic properties, including optimal HOMO-LUMO gaps and total energy stability. Furthermore, ADMET predictions revealed acceptable oral bioavailability, low predicted toxicity, and renal clearance profiles, though known risks such as gallium accumulation were acknowledged. This integrative study highlights the potential of repurposed metallodrugs as novel anti-HMPV agents, offering a rational and cost-effective path toward therapeutic advancement.
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Registered trials
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