ArticleJournal of cellular biochemistry2023
Drug repurposing for Mpox: Discovery of small molecules as potential inhibitors against DNA-dependent RNA polymerase using molecular modeling approach.
Article in Journal of cellular biochemistry, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed, 37 citations in OpenAlex.
- Exploration of the protein and pharmacological landscape of monkeypox virus treatment: from entry point to end point.Molecular diversity · 2026Review
- Virtual Screening of FDA-Approved Compounds: Exploring New Alternatives for HIV Treatment.ACS omega · 2026Article
- Discovery of novel repurposed anthelminthics againstCurrent research in parasitology & vector-borne diseases · 2026Article
- The Trans-Kingdom Spectrum of Mpox-like Lesion Pustules of Suspect Patients in the Mpox Clade Ib Outbreak in Eastern Democratic Republic of the Congo.Microorganisms · 2025Article
- Aptamer Development for SARS-CoV-2 and Omicron Variants Using the Spike Protein Receptor Binding Domain as a Potential Diagnostic Tool and Therapeutic Agent.Biomolecules · 2025Article
- Identification of druggable binding sites and small molecules as modulators of TMC1.Communications biology · 2025Article
- Identification and assessment of hub genes and miRNAs coregulatory associated with immune infiltrations and drug interactions in latent tuberculosis based on MicroarrayData analysis, molecular docking, and dynamic simulation.Biochemistry and biophysics reports · 2025Article
- Inhibition potential of natural flavonoids against selected omicron (B.1.19) mutations in the spike receptor binding domain of SARS-CoV-2: a molecular modeling approach.Journal of biomolecular structure & dynamics · 2025Article
- Mpox treatment evolution: past milestones, present advances, and future directions.Naunyn-Schmiedeberg's archives of pharmacology · 2025Review
- Evaluating the advancements and efficacies in pharmacological Mpox treatments: a comprehensive review.Frontiers in pharmacology · 2025Review
- Exploration of drug repurposing for Mpox outbreaks targeting gene signatures and host-pathogen interactions.Scientific reports · 2024Article
- Article
- Genistein is effective in inhibiting Orf virus infectionFrontiers in microbiology · 2024Article
- Therapeutic potential ofFrontiers in chemistry · 2024Article
- Mpox (formerly monkeypox): pathogenesis, prevention, and treatment.Signal transduction and targeted therapy · 2023Review
- Drug repurposing for Mpox: Discovery of small molecules as potential inhibitors against DNA-dependent RNA polymerase using molecular modeling approach.Journal of cellular biochemistry · 2023Article
- Exploring the natural products chemical space to abrogate the F3L-dsRNA interface of monkeypox virus to enhance the immune responses using molecular screening and free energy calculations.Frontiers in pharmacology · 2023Article
- Pharmacological treatment and vaccines in monkeypox virus: a narrative review and bibliometric analysis.Frontiers in pharmacology · 2023Review
Corrections and comments
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Authors and funding
8 authors at 3 institutions in 2 countries.
Funding
Abstract
Mpox (formerly Monkeypox), a zoonotic illness caused by the Mpox virus, belongs to the Orthopoxvirus genus in the family Poxviridae. To design and develop effective antiviral therapeutics against DNA viruses, the DNA-dependent RNA polymerase (DdRp) of poxviruses has emerged as a promising drug target. In the present study, we modeled the three-dimensional (3D) structure of DdRp using a template-based homology approach. After modeling, virtual screening was performed to probe the molecular interactions between 1755 Food and Drug Administration-approved small molecule drugs (≤500 molecular weight) and the DdRp of Mpox. Based on the binding affinity and molecular interaction patterns, five drugs, lumacaftor (-11.7 kcal/mol), conivaptan (-11.7 kcal/mol), betulinic acid (-11.6 kcal/mol), fluspirilene (-11.3 kcal/mol), and imatinib (-11.2 kcal/mol), have been ranked as the top drug compounds interacting with Mpox DdRp. Complexes of these shortlisted drugs with DdRp were further evaluated using state-of-the-art all-atoms molecular dynamics (MD) simulations on 200 nanoseconds followed by principal component analysis (PCA). MD simulations and PCA results revealed highly stable interactions of these small drugs with DdRp. After due validation in wet-lab using available in vitro and in vivo experiments, these repurposed drugs can be further utilized for the treatment of contagious Mpox virus. The outcome of this study may establish a solid foundation to screen repurposed and natural compounds as potential antiviral therapeutics against different highly pathogenic viruses.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.