title: Computational screen and experimental validation of anti-influenza effects of quercetin and chlorogenic acid from traditional Chinese medicine.
abstract: The Influenza A virus is a great threat for human health, while various subtypes of the virus made it difficult to develop drugs. With the development of state-of-art computational chemistry, computational molecular docking could serve as a virtual screen of potential leading compound. In this study, we performed molecular docking for influenza A H1N1 (A/PR/8/34) with small molecules such as quercetin and chlorogenic acid, which were derived from traditional Chinese medicine. The results showed that these small molecules have strong binding abilities with neuraminidase from H1N1 (A/PR/8/34). Further details showed that the structural features of the molecules might be helpful for further drug design and development. The experiments in vitro, in vivo have validated the anti-influenza effect of quercetin and chlorogenic acid, which indicating comparable protection effects as zanamivir. Taken together, it was proposed that chlorogenic acid and quercetin could be employed as the effective lead compounds for anti-influenza A H1N1.
authors.affiliation: Medical College, Hunan Normal University, Changsha, Hunan 410013, China.
authors.forename: Zekun
authors.initials: Z
authors.lastname: Liu
authors.affiliation: Medical College, Hunan Normal University, Changsha, Hunan 410013, China.
authors.forename: Junpeng
authors.initials: J
authors.lastname: Zhao
authors.affiliation: Medical College, Hunan Normal University, Changsha, Hunan 410013, China.
authors.forename: Weichen
authors.initials: W
authors.lastname: Li
authors.affiliation: Medical College, Hunan Normal University, Changsha, Hunan 410013, China.
authors.forename: Li
authors.initials: L
authors.lastname: Shen
authors.affiliation: College of Life Sciences, Hunan Normal University, Changsha, Hunan 410013, China.
authors.forename: Shengbo
authors.initials: S
authors.lastname: Huang
authors.affiliation: College of Life Sciences, Hunan Normal University, Changsha, Hunan 410013, China.
authors.forename: Jingjing
authors.initials: J
authors.lastname: Tang
authors.affiliation: College of Life Sciences, Hunan Normal University, Changsha, Hunan 410013, China.
authors.forename: Jie
authors.initials: J
authors.lastname: Duan
authors.affiliation: College of Life Sciences, Hunan Normal University, Changsha, Hunan 410013, China.
authors.forename: Fang
authors.initials: F
authors.lastname: Fang
authors.affiliation: Medical College, Hunan Normal University, Changsha, Hunan 410013, China.
authors.forename: Yuelong
authors.initials: Y
authors.lastname: Huang
authors.affiliation: College of Life Sciences, Hunan Normal University, Changsha, Hunan 410013, China.
authors.forename: Haiyan
authors.initials: H
authors.lastname: Chang
authors.affiliation: College of Life Sciences, Hunan Normal University, Changsha, Hunan 410013, China.
authors.forename: Ze
authors.initials: Z
authors.lastname: Chen
authors.affiliation: Medical College, Hunan Normal University, Changsha, Hunan 410013, China.
authors.forename: Ran
authors.initials: R
authors.lastname: Zhang
mesh_terms: D000595:Amino Acid Sequence; D000818:Animals; D000998:Antiviral Agents / Q000737:chemistry / Q000494:pharmacology / Q000627:therapeutic use*; D002726:Chlorogenic Acid / Q000737:chemistry / Q000494:pharmacology / Q000627:therapeutic use*; D003588:Cytopathogenic Effect, Viral / Q000187:drug effects; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D005260:Female; D006801:Humans; D006860:Hydrogen Bonding; D053118:Influenza A Virus, H1N1 Subtype / Q000187:drug effects; D007251:Influenza, Human / Q000188:drug therapy* / Q000821:virology; D008516:Medicine, Chinese Traditional; D008807:Mice, Inbred BALB C; D062105:Molecular Docking Simulation; D008969:Molecular Sequence Data; D009439:Neuraminidase / Q000037:antagonists & inhibitors / Q000737:chemistry; D009976:Orthomyxoviridae Infections / Q000188:drug therapy / Q000821:virology; D011794:Quercetin / Q000737:chemistry / Q000494:pharmacology / Q000627:therapeutic use*; D015203:Reproducibility of Results; D054852:Small Molecule Libraries / Q000494:pharmacology; D013816:Thermodynamics
chemical_list: D000998:Antiviral Agents; D054852:Small Molecule Libraries; D002726:Chlorogenic Acid; D011794:Quercetin; D009439:Neuraminidase