title: [Molecular structure and fractal analysis of oligosaccharide].
abstract: OBJECTIVE
  To propose a calculation method of oligosaccharides' fractal dimension, and to provide a new approach to studying the drug molecular design and activity.
  
  
  METHODS
  By using the principle of energy optimization and computer simulation technology, the steady structures of oligosaccharides were found, and an effective way of oligosaccharides fractal dimension's calculation was further established by applying the theory of box dimension to the chemical compounds.
  
  
  RESULTS
  By using the proposed method, 22 oligosaccharides' fractal dimensions were calculated, with the mean 1.518 8 ± 0.107 2; in addition, the fractal dimensions of the two activity multivalent oligosaccharides which were confirmed by experiments, An-2 and Gu-4, were about 1.478 8 and 1.516 0 respectively, while C-type lectin-like receptor Dectin-1's fractal dimension was about 1.541 2. The experimental and computational results were expected to help to find a class of glycoside drugs whose target receptor was Dectin-1.
  
  
  CONCLUSIONS
  Fractal dimension, differing from other known macro parameters, is a useful tool to characterize the compound molecules' microscopic structure and function, which may play an important role in the molecular design and biological activity study. In the process of oligosaccharides drug screening, the fractal dimension of receptor and designed oligosaccharides or glycoclusters can be calculated respectively. The oligosaccharides with fractal dimension close to that of target receptor should then take priority compared with others, to get the drug molecules with latent activity.
authors.affiliation: Department of Chemical Biology, Peking University School of Pharmaceutical Sciences, Beijing, 100191,China.
authors.forename: Wen-long
authors.initials: WL
authors.lastname: Liu
authors.affiliation: Department of Applied Sciences, Peking University, Beijing, 100191, China.
authors.forename: Lu-man
authors.initials: LM
authors.lastname: Wang
authors.affiliation: Department of Applied Sciences, Peking University, Beijing, 100191, China.
authors.forename: Dong-qi
authors.initials: DQ
authors.lastname: He
authors.affiliation: Department of Chemical Biology, Peking University School of Pharmaceutical Sciences, Beijing, 100191,China.
authors.forename: Tian-lan
authors.initials: TL
authors.lastname: Zhang
authors.affiliation: Department of Chemical Biology, Peking University School of Pharmaceutical Sciences, Beijing, 100191,China.
authors.forename: Bao-di
authors.initials: BD
authors.lastname: Gou
authors.affiliation: Department of Chemical Biology, Peking University School of Pharmaceutical Sciences, Beijing, 100191,China.
authors.forename: Qing
authors.initials: Q
authors.lastname: Li
mesh_terms: D003198:Computer Simulation; D017709:Fractals; D015394:Molecular Structure; D009844:Oligosaccharides / Q000737:chemistry*
chemical_list: D009844:Oligosaccharides