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Complex Forming Ability of a Family of Isolated Cyclosophoraoses with Ergosterol and Its Monte Carlo Docking Computational Analysis
Authors:Chanho Kwon  Yong-Hoon Choi  Namjoon Kim  Jong Shin Yoo  Chul-Hak Yang  Hyun-Won Kim  Seunho Jung
Affiliation:(1) Department of Microbial Engineering, Konkuk University, Mojindong 93-1, Kwangjin-ku, Seoul, 143-701, Korea;(2) Department of Chemistry, Seoul National University, Seoul, 151-742, Korea;(3) Mass Spectrometry Analysis Group, Korea Basic Science Institute, Taejeon, 305-333, Korea;(4) Department of Biochemistry and Institute of Basic Medical Sciences and Medical Engineering Research Institute, Yonsei University Wonju College of Medicine, Wonju, 220-701, Korea
Abstract:Neutral cyclosophoraoses (unbranched cyclic beta-1,2-d-glucans) produced by the Rhizo-bium meliloti 2011 were prepared by size exclusion and anion-exchange chromatographic techniques. The degree of polymerization (DP) of isolated cyclosophoraoses was determined by matrix associated laser desorption/ionization mass spectrometry (MALDI/MS) techniques. A family of purified neutral cyclosophoraoses (DP 17–27) was used as a host for the inclusion complexation with hardly soluble ergosterol. High performance liquid chromatographic (HPLC) analysis showed that it induced much enhanced solubility of ergosterol compared to beta-cyclodextrin. In order to understand the molecular basis of the complex forming ability of cyclosophoraoses, a Monte Carlo (MC) docking-minimization method was used for host-guest complex formation of cyclosophoraoses or beta-cyclodextrin with ergosterol. From the MC simulation we propose the `hand-shake' mechanism for complexation of cyclosophoraoses with ergosterol.
Keywords:cyclosophoraoses    /content/m7089001kwrl16h0/xxlarge946.gif"   alt="  beta"   align="  MIDDLE"   BORDER="  0"  >-cyclodextrin  inclusion complex  Monte Carlo simulation
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