ArticleMolecular diversity2024
Identification of FDA-approved drugs with triple targeting mode of action for the treatment of monkeypox: a high throughput virtual screening study.
Article in Molecular diversity, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed, 27 citations in OpenAlex.
- Structure prediction and drug screening targeting monkeypox virus polymerase and surface proteins.Journal of computer-aided molecular design · 2026Article
- Exploration of the protein and pharmacological landscape of monkeypox virus treatment: from entry point to end point.Molecular diversity · 2026Review
- Chemoinformatic Approaches to Identify Bioactive Inhibitors Against Type I Dehydroquinase (DHQ1) Enzyme of TyphoidalBioinformatics and biology insights · 2026Article
- Drug repositioning as a promising approach for the eradication of emerging and re-emerging viral agents.Molecular diversity · 2025Review
- Identification of stigmasterol derived AChE inhibitors for Alzheimer's disease using high throughput virtual screening and molecular dynamics simulations.Scientific reports · 2025Article
- Advancements and Challenges in Addressing Zoonotic Viral Infections with Epidemic and Pandemic Threats.Viruses · 2025Review
- Expression analysis and mapping of Viral-Host Protein interactions of Poxviridae suggests a lead candidate molecule targeting Mpox.BMC infectious diseases · 2024Article
- Review
- Navigating the human-monkeypox virus interactome: HuPoxNET atlas reveals functional insights.Frontiers in microbiology · 2024Article
- Exploring monkeypox virus proteins and rapid detection techniques.Frontiers in cellular and infection microbiology · 2024Review
- Pharmacological treatment and vaccines in monkeypox virus: a narrative review and bibliometric analysis.Frontiers in pharmacology · 2023Review
- 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
Corrections and comments
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Authors and funding
6 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
According to the Center for Disease Control and Prevention, as of August 23, 94 countries had confirmed 42,954 Monkeypox Virus cases. As specific monkeypox drugs are not yet developed, the treatment depends on repurposed FDA-approved drugs. According to a recent study, the Monkeypox outbreak is caused by a strain with a unique mutation, raising the likelihood that the virus will develop resistance to current drugs by acquiring mutations in the targets of currently used drugs. The probability of multiple mutations in two or more drug targets at a time is always low than mutation in a single drug target. Therefore, we identified 15 triple-targeting FDA-approved drugs that can inhibit three viral targets, including topoisomerase1, p37, and thymidylate kinase, using high throughput virtual screening approach. Further, the molecular dynamics simulation analysis of the top hits such as Naldemedine and Saquinavir with their respective targets reveals the formation of stable conformational changes of the ligand-protein complexes inside the dynamic biological environment. We suggest further research on these triple-targeting molecules to develop an effective therapy for the currently spreading Monkeypox.
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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 Socratic graph.