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AI-driven drug repurposing and binding pose meta dynamics identifies novel targets for monkeypox virus.

ABSTRACT: Monkeypox virus (MPXV) was confirmed in May 2022 and designated a global health emergency by WHO in July 2022. MPX virions are big, enclosed, brick-shaped, and contain a linear, double-stranded DNA genome as well as enzymes. MPXV particles bind to the host cell membrane via a variety of viral-host protein interactions. As a result, the wrapped structure is a potential therapeutic target. DeepRepurpose, an artificial intelligence-based compound-viral proteins interaction framework, was used via a transfer learning setting to prioritize a set of FDA approved and investigational drugs which can potentially inhibit MPXV viral proteins. To filter and narrow down the lead compounds from curated collections of pharmaceutical compounds, we used a rigorous computational framework that included homology modeling, molecular docking, dynamic simulations, binding free energy calculations, and binding pose metadynamics. We identified Elvitegravir as a potential inhibitor of MPXV virus using our comprehensive pipeline.

SUBMITTER: Patel CN

PROVIDER: S-EPMC10014505 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature

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AI-driven drug repurposing and binding pose meta dynamics identifies novel targets for monkeypox virus.

Patel Chirag N CN Mall Raghvendra R Bensmail Halima H

Journal of infection and public health 20230315 5

Monkeypox virus (MPXV) was confirmed in May 2022 and designated a global health emergency by WHO in July 2022. MPX virions are big, enclosed, brick-shaped, and contain a linear, double-stranded DNA genome as well as enzymes. MPXV particles bind to the host cell membrane via a variety of viral-host protein interactions. As a result, the wrapped structure is a potential therapeutic target. DeepRepurpose, an artificial intelligence-based compound-viral proteins interaction framework, was used via a ...[more]

PMID: 36966703

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AI-driven drug repurposing and binding pose meta dynamics identifies novel targets for monkeypox virus.

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AI-driven drug repurposing and binding pose meta dynamics identifies novel targets for monkeypox virus.

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