title: On three-dimensional holographic vector of atomic interaction field analysis for influenza neuraminidase inhibitors.
abstract: Influenza is a major respiratory infection associated with significant morbidity in the general population and mortality in elderly and high-risk patients. It is an RNA virus that contains two major surface glycoproteins, neuraminidase and hemagglutinin. These proteins are essential for infection. Neuraminidase has been found to be a potential target to control influenza virus. Here, we have developed three-dimensional holographic vector of atomic interaction field analysis as a new method of quantitative structure-activity relationships for different sets of compounds to understand chemical-biological interactions governing their activities toward influenza neuraminidase. Good results, R = 0.885, SD = 0.848, R(CV) = 0.858 (the maximum) and SD(CV) = 0.934 (the minimum), showed that holographic vector of atomic interaction field analysis can be applicable to molecular structural characterization and biological activity prediction and quantitative structure-activity relationship model had favorable stability and prediction capability.
authors.affiliation: College of Bioengineering, Chongqing University, Chongqing 400044, China. cqsjygh@yahoo.cn
authors.forename: Zhiliang S
authors.initials: ZS
authors.lastname: Li
authors.forename: Jiaying Y
authors.initials: JY
authors.lastname: Sun
authors.forename: Guizhao Z
authors.initials: GZ
authors.lastname: Liang
authors.forename: Fenglin L
authors.initials: FL
authors.lastname: Lu
authors.forename: Wanping P
authors.initials: WP
authors.lastname: Zhu
authors.forename: Mengjun J
authors.initials: MJ
authors.lastname: Zhang
authors.forename: Yonghong
authors.initials: Y
authors.lastname: Zhang
authors.forename: Shanbin B
authors.initials: SB
authors.lastname: Yang
authors.forename: Mao
authors.initials: M
authors.lastname: Shu
authors.forename: Guohua H
authors.initials: GH
authors.lastname: Chen
authors.forename: Tingting T
authors.initials: TT
authors.lastname: Lu
mesh_terms: D000465:Algorithms; D000998:Antiviral Agents / Q000737:chemistry* / Q000494:pharmacology; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D006696:Holography / Q000379:methods*; D009980:Influenza A virus / Q000201:enzymology*; D008958:Models, Molecular; D009439:Neuraminidase / Q000037:antagonists & inhibitors* / Q000378:metabolism; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis
chemical_list: D000998:Antiviral Agents; D004791:Enzyme Inhibitors; D009439:Neuraminidase