ArticleViruses2023
Fragment-Based Approaches Identified Tecovirimat-Competitive Novel Drug Candidate for Targeting the F13 Protein of the Monkeypox Virus.
Article in Viruses, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed, 29 citations in OpenAlex.
- Advances in Fragment-based Drug Design: Lessons and Innovations from the Post-COVID Drug Discovery Landscape.Mini reviews in medicinal chemistry · 2026Review
- Targeting monkeypox virus (MPXV): strategies for molecular docking studies on protein inhibition.Virus genes · 2025Review
- Discovery ofACS medicinal chemistry letters · 2025Article
- The Human Monkeypox Virus and Host Immunity: Emerging Diagnostic and Therapeutic Challenges.Infectious disorders drug targets · 2025Review
- Computational investigation of potential natural compounds as inhibitors of monkeypox virus cysteine proteinase.Frontiers in bioinformatics · 2025Article
- The Effects of the Combined Co-Expression of GroEL/ES and Trigger Factor Chaperones on Orthopoxvirus Phospholipase F13 Production inBiotech (Basel (Switzerland)) · 2024Article
- Identification of the myxobacterial secondary metabolites Aurachin A and Soraphinol A as promising inhibitors of thymidylate kinase of the Monkeypox virus.Molecular diversity · 2024Article
- Human Monkeypox Virus and Host Immunity: New Challenges in Diagnostics and Treatment Strategies.Advances in experimental medicine and biology · 2024Review
- Article
- Computational exploration of acefylline derivatives as MAO-B inhibitors for Parkinson's disease: insights from molecular docking, DFT, ADMET, and molecular dynamics approaches.Frontiers in chemistry · 2024Article
- Monkeypox Entry and Emergence Preparation in Pakistan.Life (Basel, Switzerland) · 2023Article
- In Silico Characterization and Analysis of Clinically Significant Variants of Lipase-H (LIPH Gene) Protein Associated with Hypotrichosis.Pharmaceuticals (Basel, Switzerland) · 2023Article
- Computer-assisted drug repurposing for thymidylate kinase drug target in monkeypox virus.Frontiers in cellular and infection microbiology · 2023Article
- Article
- Mechanistic inhibition of Monkeypox and Marburg virus infection by O-rhamnosides and Kaempferol-o-rhamnosides derivatives: a new-fangled computational approach.Frontiers in cellular and infection microbiology · 2023Article
- Identification of fungus-growing termite-associated halogenated-PKS maduralactomycin a as a potential inhibitor of MurF protein of multidrug-resistantFrontiers in molecular biosciences · 2023Article
Corrections and comments
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Authors and funding
9 authors at 4 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Monkeypox is a serious public health issue in tropical and subtropical areas. Antivirals that target monkeypox proteins might lead to more effective and efficient therapy. The F13 protein is essential for the growth and maturation of the monkeypox virus. F13 inhibition might be a viable therapeutic target for monkeypox. The in silico fragment-based drug discovery method for developing antivirals may provide novel therapeutic options. In this study, we generated 800 compounds based on tecovirimat, an FDA-approved drug that is efficacious at nanomolar quantities against monkeypox. These compounds were evaluated to identify the most promising fragments based on binding affinity and pharmacological characteristics. The top hits from the chemical screening were docked into the active site of the F13 protein. Molecular dynamics simulations were performed on the top two probable new candidates from molecular docking. The ligand-enzyme interaction analysis revealed that the C2 ligand had lower binding free energy than the standard ligand tecovirimat. Water bridges, among other interactions, were shown to stabilize the C2 molecule. Conformational transitions and secondary structure changes in F13 protein upon C2 binding show more native three-dimensional folding of the protein. Prediction of pharmacological properties revealed that compound C2 may be promising as a drug candidate for monkeypox fever. However, additional in vitro and in vivo testing is required for validation.
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