ArticleSpringerPlus2013
Virtual screening for oseltamivir-resistant a (H5N1) influenza neuraminidase from traditional Chinese medicine database: a combined molecular docking with molecular dynamics approach.
Article in SpringerPlus, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed, 17 citations in OpenAlex.
- Discovery of Novel Natural Inhibitors of H5N1 Neuraminidase Using Integrated Molecular Modeling and ADMET Prediction.Bioengineering (Basel, Switzerland) · 2025Article
- Virtual screening-molecular docking-activity evaluation of Ailanthus altissima (Mill.) swingle bark in the treatment of ulcerative colitis.BMC complementary medicine and therapies · 2023Article
- A practical and rapid screening method for influenza virus neuraminidase inhibitors based on fluorescence detection.Analytical sciences : the international journal of the Japan Society for Analytical Chemistry · 2023Article
- A Network Pharmacology-Based Study on the Hepatoprotective Effect of Fructus Schisandrae.Molecules (Basel, Switzerland) · 2017Article
- Virtual screening of the inhibitors targeting at the viral protein 40 of Ebola virus.Infectious diseases of poverty · 2016Article
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
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Abstract
The neuraminidase (NA) of the influenza virus is the target of antiviral drug, oseltamivir. Recently, cases are reported that Influenza virus becoming resistant to oseltamivir, necessitating the development of new long-acting antiviral compounds. Most importantly, H274Y mutation in neuraminidase exhibits high levels of resistance to oseltamivir. In this report, a novel class of lead molecule with potential NA inhibitory activity was found from the traditional Chinese medicine database (TCMD) using virtual screening approach. Initially ADME properties of the lead compounds were analyzed with respect to the Lipinski rule of five. Subsequently, the data reduction was carried out by employing molecular docking study. Final validation was done by means of molecular dynamic simulations. The toxicity profiles for the screened compound were also analyzed. The result indicates that neoglucobrassicin (a compound derived from TCMD) become a promising lead compound and be effective in treating oseltamivir-resistant influenza virus strains.
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