ArticlePloS one2011
Novel inhibitor design for hemagglutinin against H1N1 influenza virus by core hopping method.
Article in PloS one, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 papers.
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Who cites it
24 citing papers in PubMed.
- Scaffold Hopping Method for Design and Development of Potential Allosteric AKT Inhibitors.Molecular biotechnology · 2025Article
- Discovery of Novel Natural Inhibitors of H5N1 Neuraminidase Using Integrated Molecular Modeling and ADMET Prediction.Bioengineering (Basel, Switzerland) · 2025Article
- Potent sialic acid inhibitors that target influenza A virus hemagglutinin.Scientific reports · 2021Article
- Investigation of Phospholipase Cγ1 Interaction with SLP76 Using Molecular Modeling Methods for Identifying Novel Inhibitors.International journal of molecular sciences · 2019Article
- Small Molecule Inhibitor that Stabilizes the Autoinhibited Conformation of the Oncogenic Tyrosine Phosphatase SHP2.Journal of medicinal chemistry · 2019Article
- RAACBook: a web server of reduced amino acid alphabet for sequence-dependent inference by using Chou's five-step rule.Database : the journal of biological databases and curation · 2019Article
- Toward of Safer Phenylbutazone Derivatives by Exploration of Toxicity Mechanism.Molecules (Basel, Switzerland) · 2019Article
- A Comprehensive In Silico Method to Study the QSTR of the Aconitine Alkaloids for Designing Novel Drugs.Molecules (Basel, Switzerland) · 2018Article
- Structural insights of dipeptidyl peptidase-IV inhibitors through molecular dynamics-guided receptor-dependent 4D-QSAR studies.Molecular diversity · 2018Article
- Structure based design, synthesis and activity studies of small hybrid molecules as HDAC and G9a dual inhibitors.Oncotarget · 2017Article
- Small molecular floribundiquinone B derived from medicinal plants inhibits acetylcholinesterase activity.Oncotarget · 2017Article
- Virtual screening, optimization, and identification of a novel specific PTP-MEG2 Inhibitor with potential therapy for T2DM.Oncotarget · 2016Article
- Modelling the molecular mechanism of protein-protein interactions and their inhibition: CypD-p53 case study.Molecular diversity · 2015Article
- In silico modification of oseltamivir as neuraminidase inhibitor of influenza A virus subtype H1N1.Journal of biomedical research · 2015Article
- iNR-Drug: predicting the interaction of drugs with nuclear receptors in cellular networking.International journal of molecular sciences · 2014Article
- The mechanism of poly-galloyl-glucoses preventing Influenza A virus entry into host cells.PloS one · 2014Article
- Identification of novel multitargeted PPARα/γ/δ pan agonists by core hopping of rosiglitazone.Drug design, development and therapy · 2014Article
- Characteristics of human infection with avian influenza viruses and development of new antiviral agents.Acta pharmacologica Sinica · 2013Review
- New-generation screening assays for the detection of anti-influenza compounds targeting viral and host functions.Antiviral research · 2013Review
- Design, synthesis, biological activity and molecular dynamics studies of specific protein tyrosine phosphatase 1B inhibitors over SHP-2.International journal of molecular sciences · 2013Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The worldwide spread of H1N1 avian influenza and the increasing reports about its resistance to the current drugs have made a high priority for developing new anti-influenza drugs. Owing to its unique function in assisting viruses to bind the cellular surface, a key step for them to subsequently penetrate into the infected cell, hemagglutinin (HA) has become one of the main targets for drug design against influenza virus. To develop potent HA inhibitors, the ZINC fragment database was searched for finding the optimal compound with the core hopping technique. As a result, the Neo6 compound was obtained. It has been shown through the subsequent molecular docking studies and molecular dynamic simulations that Neo6 not only assumes more favorable conformation at the binding pocket of HA but also has stronger binding interaction with its receptor. Accordingly, Neo6 may become a promising candidate for developing new and more powerful drugs for treating influenza. Or at the very least, the findings reported here may provide useful insights to stimulate new strategy in this area.
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