ArticleJournal of computer-aided molecular design2013
Discover binding pathways using the sliding binding-box docking approach: application to binding pathways of oseltamivir to avian influenza H5N1 neuraminidase.
Article in Journal of computer-aided molecular design, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Indole-core inhibitors of influenza a neuraminidase: iterative medicinal chemistry and molecular modeling.European journal of medicinal chemistry · 2024Article
- Bioinformatic analysis of subfamily-specific regions in 3D-structures of homologs to study functional diversity and conformational plasticity in protein superfamilies.Computational and structural biotechnology journal · 2021Article
- Plasticity of the 340-Loop in Influenza Neuraminidase Offers New Insight for Antiviral Drug Development.International journal of molecular sciences · 2020Article
- Thiamine and selected thiamine antivitamins - biological activity and methods of synthesis.Bioscience reports · 2018Review
Corrections and comments
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Authors and funding
3 authors.
Funding
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Abstract
Drug binding and unbinding are transient processes which are hardly observed by experiment and difficult to analyze by computational techniques. In this paper, we employed a cost-effective method called "pathway docking" in which molecular docking was used to screen ligand-receptor binding free energy surface to reveal possible paths of ligand approaching protein binding pocket. A case study was applied on oseltamivir, the key drug against influenza a virus. The equilibrium pathways identified by this method are found to be similar to those identified in prior studies using highly expensive computational approaches.
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