title: Molecular modeling, docking and dynamics simulations of GNA-related lectins for potential prevention of influenza virus (H1N1).
abstract: The Galanthus nivalis agglutinin (GNA)-related lectin family exhibit significant anti-HIV and anti-HSV properties that are closely related to their carbohydrate-binding activities. However, there is still no conclusive evidence that GNA-related lectins possess anti-influenza properties. The hemagglutinin (HA) of influenza virus is a surface protein that is involved in binding host cell sialic acid during the early stages of infection. Herein, we studied the 3D-QSARs (three-dimensional quantitative structure-activity relationships) of lectin- and HA-sialic acid by molecular modeling. The affinities and stabilities of lectin- and HA-sialic acid complexes were also assessed by molecular docking and molecular dynamics simulations. Finally, anti-influenza GNA-related lectins that possess stable conformations and higher binding affinities for sialic acid than HAs of human influenza virus were screened, and a possible mechanism was proposed. Accordingly, our results indicate that some GNA-related lectins, such as Yucca filamentosa lectin and Polygonatum cyrtonema lectin, could act as drugs that prevent influenza virus infection via competitive binding. In conclusion, the GNA-related lectin family may be helpful in the design of novel candidate agents for preventing influenza A infection through the use of competitive combination against sialic acid specific viral infection.
authors: School of Life Sciences, Sichuan University, Chengdu, China.
authors: Huai-long
authors: HL
authors: Xu
authors: Chun-yang
authors: CY
authors: Li
authors: Xue-mei
authors: XM
authors: He
authors: Ke-qin
authors: KQ
authors: Niu
authors: Hao
authors: H
authors: Peng
authors: Wen-wen
authors: WW
authors: Li
authors: Cheng-cheng
authors: CC
authors: Zhou
authors: Jin-ku
authors: JK
authors: Bao
mesh_terms: D000595:Amino Acid Sequence; D000998:Antiviral Agents / Q000737:chemistry; D006860:Hydrogen Bonding; D053118:Influenza A Virus, H1N1 Subtype / Q000187:drug effects*; D037241:Mannose-Binding Lectins / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D008969:Molecular Sequence Data; D037121:Plant Lectins / Q000737:chemistry*; D017433:Protein Structure, Secondary; D021281:Quantitative Structure-Activity Relationship; D016415:Sequence Alignment; D020539:Sequence Analysis, Protein
chemical_list: D000998:Antiviral Agents; D037241:Mannose-Binding Lectins; D037121:Plant Lectins; C063117:snowdrop lectin