Exploring FDA-Approved Antiviral Drugs for Human Metapneumovirus Treatment: Integrative Computational Insights DOI Open Access
Amit Dubey, Manish Kumar, Aisha Tufail

и другие.

bioRxiv (Cold Spring Harbor Laboratory), Год журнала: 2025, Номер unknown

Опубликована: Янв. 15, 2025

Abstract This study leverages advanced computational methodologies to identify potential antiviral therapies targeting human metapneumovirus (HMPV), focusing on FDA-approved drugs and control compounds. A comprehensive framework, encompassing virtual screening, molecular docking, dynamics (MD) simulations, density functional theory (DFT) analysis, ADMET profiling, was employed. Key findings highlight Remdesivir Peramivir as the most promising candidates, with superior binding energies (−9.5 kcal/mol - 9.2 kcal/mol, respectively), stable interaction profiles, robust pharmacological properties. Molecular revealed exceptional stability for Remdesivir, lowest RMSD (0.20 nm), pharmacophore analysis emphasized its strong hydrogen bonding hydrophobic interactions. profiling confirmed their high bioavailability (85% ± 3 Remdesivir) low toxicity, positioning these repurposing against HMPV. integrative underscores of tools in streamlining drug discovery advancing therapeutic interventions.

Язык: Английский

Exploring FDA-Approved Antiviral Drugs for Human Metapneumovirus Treatment: Integrative Computational Insights DOI Open Access
Amit Dubey, Manish Kumar, Aisha Tufail

и другие.

bioRxiv (Cold Spring Harbor Laboratory), Год журнала: 2025, Номер unknown

Опубликована: Янв. 15, 2025

Abstract This study leverages advanced computational methodologies to identify potential antiviral therapies targeting human metapneumovirus (HMPV), focusing on FDA-approved drugs and control compounds. A comprehensive framework, encompassing virtual screening, molecular docking, dynamics (MD) simulations, density functional theory (DFT) analysis, ADMET profiling, was employed. Key findings highlight Remdesivir Peramivir as the most promising candidates, with superior binding energies (−9.5 kcal/mol - 9.2 kcal/mol, respectively), stable interaction profiles, robust pharmacological properties. Molecular revealed exceptional stability for Remdesivir, lowest RMSD (0.20 nm), pharmacophore analysis emphasized its strong hydrogen bonding hydrophobic interactions. profiling confirmed their high bioavailability (85% ± 3 Remdesivir) low toxicity, positioning these repurposing against HMPV. integrative underscores of tools in streamlining drug discovery advancing therapeutic interventions.

Язык: Английский

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