title: Discover binding pathways using the sliding binding-box docking approach: application to binding pathways of oseltamivir to avian influenza H5N1 neuraminidase.
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.
authors: Institute for Computational Science and Technology, Ho Chi Minh City, Vietnam.
authors: Diem-Trang T
authors: DT
authors: Tran
authors: Ly T
authors: LT
authors: Le
authors: Thanh N
authors: TN
authors: Truong
mesh_terms: D000818:Animals; D000998:Antiviral Agents / Q000494:pharmacology*; D001717:Birds; D004791:Enzyme Inhibitors / Q000494:pharmacology*; D053124:Influenza A Virus, H5N1 Subtype / Q000187:drug effects / Q000201:enzymology*; D005585:Influenza in Birds / Q000188:drug therapy / Q000201:enzymology / Q000821:virology; D062105:Molecular Docking Simulation / Q000191:economics; D009439:Neuraminidase / Q000378:metabolism*; D053139:Oseltamivir / Q000494:pharmacology*; D011485:Protein Binding
chemical_list: D000998:Antiviral Agents; D004791:Enzyme Inhibitors; D053139:Oseltamivir; D009439:Neuraminidase
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