title: Molecular docking of potential inhibitors for influenza H7N9.
abstract: As a new strain of virus emerged in 2013, avian influenza A (H7N9) virus is a threat to the public health, due to its high lethality and pathogenicity. Furthermore, H7N9 has already generated various mutations such as neuraminidase R294K mutation which could make the anti-influenza oseltamivir less effective or ineffective. In this regard, it is urgent to develop new effective anti-H7N9 drug. In this study, we used the general H7N9 neuraminidase and oseltamivir-resistant influenza virus neuraminidase as the acceptors and employed the small molecules including quercetin, chlorogenic acid, baicalein, and oleanolic acid as the donors to perform the molecular docking for exploring the binding abilities between these small molecules and neuraminidase. The results showed that quercetin, chlorogenic acid, oleanolic acid, and baicalein present oseltamivir-comparable high binding potentials with neuraminidase. Further analyses showed that R294K mutation in neuraminidase could remarkably decrease the binding energies for oseltamivir, while other small molecules showed stable binding abilities with mutated neuraminidase. Taken together, the molecular docking studies identified four potential inhibitors for neuraminidase of H7N9, which might be effective for the drug-resistant mutants.
authors: Medical College, Hunan Normal University, Changsha, Hunan 410013, China.
authors: Zekun
authors: Z
authors: Liu
authors: Medical College, Hunan Normal University, Changsha, Hunan 410013, China.
authors: Junpeng
authors: J
authors: Zhao
authors: Medical College, Hunan Normal University, Changsha, Hunan 410013, China.
authors: Weichen
authors: W
authors: Li
authors: Medical College, Hunan Normal University, Changsha, Hunan 410013, China.
authors: Xinkun
authors: X
authors: Wang
authors: Medical College, Hunan Normal University, Changsha, Hunan 410013, China.
authors: Jingxuan
authors: J
authors: Xu
authors: Medical College, Hunan Normal University, Changsha, Hunan 410013, China.
authors: Jin
authors: J
authors: Xie
authors: Medical College, Hunan Normal University, Changsha, Hunan 410013, China.
authors: Ke
authors: K
authors: Tao
authors: Medical College, Hunan Normal University, Changsha, Hunan 410013, China.
authors: Li
authors: L
authors: Shen
authors: Medical College, Hunan Normal University, Changsha, Hunan 410013, China.
authors: Ran
authors: R
authors: Zhang
mesh_terms: D000998:Antiviral Agents / Q000737:chemistry*; D002460:Cell Line; D002726:Chlorogenic Acid / Q000737:chemistry; D044950:Flavanones / Q000737:chemistry; D006801:Humans; D006860:Hydrogen Bonding; D064766:Influenza A Virus, H7N9 Subtype / Q000187:drug effects*; D062105:Molecular Docking Simulation; D009439:Neuraminidase / Q000378:metabolism; D009828:Oleanolic Acid / Q000737:chemistry; D053139:Oseltamivir / Q000737:chemistry; D011485:Protein Binding; D011794:Quercetin / Q000737:chemistry; D012984:Software
chemical_list: D000998:Antiviral Agents; D044950:Flavanones; D053139:Oseltamivir; D002726:Chlorogenic Acid; C006680:baicalein; D009828:Oleanolic Acid; D011794:Quercetin; D009439:Neuraminidase