title: Understanding molecular mechanisms of traditional Chinese medicine for the treatment of influenza viruses infection by computational approaches.
abstract: The battle against influenza is an enduring one. For hundreds of years, people have fought such small viruses with practices such as traditional Chinese medicine (TCM), however only recently has it been possible to use cutting-edge technology to investigate their mechanisms. Here, we re-created this ancient Chinese knowledge to explore the chemistry of herbs and elucidate their mechanism of action using molecular computational methods. Our results show that TCM compounds can inhibit influenza viral proteins in a multi-target/multi-component manner, revealing the versatility of TCM for treating different influenza virus subtypes, including the recently emerged H7N9.
authors.affiliation: Center for Quantitative Biology, Peking University, Beijing 100871, China. jfpei@pku.edu.cn.
authors.forename: Shuo
authors.initials: S
authors.lastname: Gu
authors.forename: Ning
authors.initials: N
authors.lastname: Yin
authors.forename: Jianfeng
authors.initials: J
authors.lastname: Pei
authors.forename: Luhua
authors.initials: L
authors.lastname: Lai
mesh_terms: D000998:Antiviral Agents / Q000737:chemistry / Q000494:pharmacology / Q000627:therapeutic use; D003198:Computer Simulation; D004365:Drugs, Chinese Herbal / Q000737:chemistry / Q000494:pharmacology* / Q000627:therapeutic use*; D006801:Humans; D009980:Influenza A virus / Q000187:drug effects* / Q000378:metabolism; D007251:Influenza, Human / Q000188:drug therapy*; D008954:Models, Biological; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D011485:Protein Binding; D014764:Viral Proteins / Q000037:antagonists & inhibitors / Q000737:chemistry / Q000378:metabolism
chemical_list: D000998:Antiviral Agents; D004365:Drugs, Chinese Herbal; D014764:Viral Proteins