ArticleACS omega2024
Discovering Influenza Virus Neuraminidase Inhibitors via Computational and Experimental Studies.
Article in ACS omega, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
What it found
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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.
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Who cites it
4 citing papers in PubMed.
- Tetrapeptide inhibitors of BACE-1 revealed by combined data-driven screening and physics-based free-energy refinement.Molecular diversity · 2026Article
- Research Progress and Screening Strategies of Natural Product-Derived Neuraminidase Inhibitors.Biosensors · 2026Review
- Tripeptides inhibit dual targets AChE and BACE-1: a computational study.RSC advances · 2025Article
- Discovery of novel theophylline derivatives bearing tetrazole scaffold for the treatment of Alzheimer's disease.RSC advances · 2025Article
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Influenza A and B viruses spread out worldwide, causing several global concerns. Discovering neuraminidase inhibitors to prevent influenza A and B viruses is thus of great interest. In this work, a machine learning model was trained and tested to evaluate the ligand-binding affinity to neuraminidase. The model was then used to predict the binding affinity of compounds from the CHEMBL database, which is a manually curated database of bioactive molecules with drug-like properties. The physical insights into the binding process of ligands to neuraminidase were clarified via molecular docking and molecular dynamics simulations. Experimental investigation on enzymatic activity validated our computational results and suggested that 2 compounds were potential inhibitors of neuraminidase of the influenza A and B viruses.
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Registered trials
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