ArticleScientific reports2017
Exploration of binding and inhibition mechanism of a small molecule inhibitor of influenza virus H1N1 hemagglutinin by molecular dynamics simulation.
Article in Scientific reports, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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Who cites it
20 citing papers in PubMed, 33 citations in OpenAlex.
- Fragment-based diffusion modeling and molecular dynamics simulation validation for the discovery of PD-L1 small-molecule inhibitors.Molecular diversity · 2026Article
- Applications of Pseudoviruses Bearing Glycoproteins of SARS-CoV-2 and Influenza Virus.Advances in experimental medicine and biology · 2026Review
- Mining Druggable Sites in Influenza A Hemagglutinin: Binding of the Pinanamine-Based Inhibitor M090.ACS medicinal chemistry letters · 2025Article
- Effect of Fragment 1 on the Binding of Epigallocatechin Gallate to the PD-L1 Dimer Explored by Molecular Dynamics.Molecules (Basel, Switzerland) · 2023Article
- Computational biophysics approach towards the discovery of multi-kinase blockers for the management of MAPK pathway dysregulation.Molecular diversity · 2023Article
- Review
- Is the Triggering of PD-L1 Dimerization a Potential Mechanism for Food-Derived Small Molecules in Cancer Immunotherapy? A Study by Molecular Dynamics.International journal of molecular sciences · 2023Article
- Protein Folding Interdiction Strategy for Therapeutic Drug Development in Viral Diseases: Ebola VP40 and Influenza A M1.International journal of molecular sciences · 2022Article
- Molecular Mechanism of Food-Derived Polyphenols on PD-L1 Dimerization: A Molecular Dynamics Simulation Study.International journal of molecular sciences · 2021Article
- Exploring safe and potent bioactives for the treatment of non-small cell lung cancer.3 Biotech · 2021Article
- Molecular Mechanism of Small-Molecule Inhibitors in Blocking the PD-1/PD-L1 Pathway through PD-L1 Dimerization.International journal of molecular sciences · 2021Article
- Targeting the Autophagy Specific Lipid Kinase VPS34 for Cancer Treatment: An Integrative Repurposing Strategy.The protein journal · 2021Article
- Identification of novel human USP2 inhibitor and its putative role in treatment of COVID-19 by inhibiting SARS-CoV-2 papain-like (PLpro) protease.Computational biology and chemistry · 2020Article
- Discovery of human coronaviruses pan-papain-like protease inhibitors using computational approaches.Journal of pharmaceutical analysis · 2020Article
- Mechanistic insights into the deleterious roles of Nasu-Hakola disease associated TREM2 variants.Scientific reports · 2020Article
- Exploration of Binding Mechanism of a PotentialInternational journal of molecular sciences · 2020Article
- Perspectives towards antiviral drug discovery against Ebola virus.Journal of medical virology · 2019Review
- In silico structural elucidation of RNA-dependent RNA polymerase towards the identification of potential Crimean-Congo Hemorrhagic Fever Virus inhibitors.Scientific reports · 2019Article
- Critical test of isotropic periodic sum techniques with group-based cut-off schemes.Scientific reports · 2018Article
- Probing inhibition mechanisms of adenosine deaminase by using molecular dynamics simulations.PloS one · 2018Article
Corrections and comments
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Authors and funding
12 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Influenza viruses are a major public health threat worldwide. The influenza hemagglutinin (HA) plays an essential role in the virus life cycle. Due to the high conservation of the HA stem region, it has become an especially attractive target for inhibitors for therapeutics. In this study, molecular simulation was applied to study the mechanism of a small molecule inhibitor (MBX2329) of influenza HA. Behaviors of the small molecule under neutral and acidic conditions were investigated, and an interesting dynamic binding mechanism was found. The results suggested that the binding of the inhibitor with HA under neutral conditions facilitates only its intake, while it interacts with HA under acidic conditions using a different mechanism at a new binding site. After a series of experiments, we believe that binding of the inhibitor can prevent the release of HA1 from HA2, further maintaining the rigidity of the HA2 loop and stabilizing the distance between the long helix and short helices. The investigated residues in the new binding site show high conservation, implying that the new binding pocket has the potential to be an effective drug target. The results of this study will provide a theoretical basis for the mechanism of new influenza virus inhibitors.
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