ReviewInternational journal of molecular sciences2020
Computational Simulations to Guide Enzyme-Mediated Prodrug Activation.
Review in International journal of molecular sciences, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
12 citing papers in PubMed, 26 citations in OpenAlex.
- Activatable Silicon-Xanthene Photosensitizer for Photodynamic Therapy of Glioblastoma.Pharmaceutics · 2026Article
- Breast Cancer: Challenges in the Treatment and Prodrug Strategies.Mini reviews in medicinal chemistry · 2026Review
- Biotin methyl ester enhances cargo release in RUSH system and enables rapid biotinylation with TurboID.Communications biology · 2025Article
- Microbiome Integrity Enhances the Efficacy and Safety of Anticancer Drug.Biomedicines · 2025Review
- Polymer-drug conjugates: revolutionizing nanotheranostic agents for diagnosis and therapy.Discover oncology · 2024Review
- The landscape of small-molecule prodrugs.Nature reviews. Drug discovery · 2024Review
- Trends in the Development of Antibody-Drug Conjugates for Cancer Therapy.Antibodies (Basel, Switzerland) · 2023Review
- PLAPharmaceutics · 2022Article
- Enzyme Models-From Catalysis to Prodrugs.Molecules (Basel, Switzerland) · 2021Review
- Prodrugs for Improved Drug Delivery: Lessons Learned from Recently Developed and Marketed Products.Pharmaceutics · 2020Review
- Crocin-Phospholipid Complex: Molecular Docking, Molecular Dynamics Simulation, Preparation, Characterization, and Antioxidant Activity.Iranian journal of pharmaceutical research : IJPRArticle
- A cost-effective enzyme kinetics and inhibition model for biochemistry education and research.Biochemistry and molecular biology education : a bimonthly publication of the International Union of Biochemistry and Molecular BiologyArticle
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Prodrugs are designed to improve pharmaceutical/biopharmaceutical characteristics, pharmacokinetic/pharmacodynamic properties, site-specificity, and more. A crucial step in successful prodrug is its activation, which releases the active parent drug, exerting a therapeutic effect. Prodrug activation can be based on oxidation/reduction processes, or through enzyme-mediated hydrolysis, from oxidoreductases (i.e., Cytochrome P450) to hydrolytic enzymes (i.e., carboxylesterase). This study provides an overview of the novel in silico methods for the optimization of enzyme-mediated prodrug activation. Computational methods simulating enzyme-substrate binding can be simpler like molecular docking, or more complex, such as quantum mechanics (QM), molecular mechanics (MM), and free energy perturbation (FEP) methods such as molecular dynamics (MD). Examples for MD simulations used for elucidating the mechanism of prodrug (losartan, paclitaxel derivatives) metabolism via CYP450 enzyme are presented, as well as an MD simulation for optimizing linker length in phospholipid-based prodrugs. Molecular docking investigating quinazolinone prodrugs as substrates for alkaline phosphatase is also presented, as well as QM and MD simulations used for optimal fit of different prodrugs within the human carboxylesterase 1 catalytical site. Overall, high quality computational simulations may show good agreement with experimental results, and should be used early in the prodrug development process.
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What OpenQuestion holds
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.