ArticleJournal of biomolecular structure & dynamics2014
Preventing the return of smallpox: molecular modeling studies on thymidylate kinase from Variola virus.
Article in Journal of biomolecular structure & dynamics, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed, 20 citations in OpenAlex.
- Exploring the Dynamics ofCurrent medicinal chemistry · 2025Article
- Molecular Modeling Insights on the Pharmaceuticals and Hypotheses of Alzheimer's Disease.Current medicinal chemistry · 2025Review
- In silico identification of potential inhibitors of vital monkeypox virus proteins from FDA approved drugs.Molecular diversity · 2023Article
- In Silico Studies of Potential Selective Inhibitors of Thymidylate Kinase fromPharmaceuticals (Basel, Switzerland) · 2021Article
- Design of inhibitors of thymidylate kinase fromJournal of biomolecular structure & dynamics · 2019Article
- Article
- A novel viral thymidylate kinase with dual kinase activity.Journal of bioenergetics and biomembranes · 2015Article
Corrections and comments
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Authors and funding
3 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Smallpox was one of the most devastating diseases in the human history and still represents a serious menace today due to its potential use by bioterrorists. Considering this threat and the non-existence of effective chemotherapy, we propose the enzyme thymidylate kinase from Variola virus (VarTMPK) as a potential target to the drug design against smallpox. We first built a homology model for VarTMPK and performed molecular docking studies on it in order to investigate the interactions with inhibitors of Vaccinia virus TMPK (VacTMPK). Subsequently, molecular dynamics (MD) simulations of these compounds inside VarTMPK and human TMPK (HssTMPK) were carried out in order to select the most promising and selective compounds as leads for the design of potential VarTMPK inhibitors. Results of the docking and MD simulations corroborated to each other, suggesting selectivity towards VarTMPK and, also, a good correlation with the experimental data.
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