Box–Behnken design for studying inclusion complexes of triglycerides and α-cyclodextrin: application to the heating protocol in molecular-dynamics simulations

被引：0
作者：
Eduardo Walneide C. Almeida
Cleber P. A. Anconi
Willian Tássio G. Novato
Marcone A. L. De Oliveira
Wagner B. De Almeida
Hélio F. Dos Santos
机构：
[1] Universidade Federal de Juiz de Fora,Departamento de Química, ICE
[2] Universidade Federal de Lavras,Departamento de Química
[3] Universidade Federal de Minas Gerais,Departamento de Química, ICEx
来源：
Journal of Inclusion Phenomena and Macrocyclic Chemistry | 2011年 / 71卷
关键词：
Molecular dynamics; Triglycerides; α-Cyclodextrin; Box–Behnken design;
D O I：
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摘要：
In the present work, a Box–Behnken 34 design was applied to study inclusion complexes consisting of a saturated triglyceride with twelve carbons in each of the three side chains (TLG—trilaurylglyceride) and α-cyclodextrin (α-CD) in different TLG:α-CD stoichiometries: 1:1 (TLG@1.α-CD), 1:2 (TLG@2.α-CD) and 1:3 (TLG@3.α-CD). Four intrinsic variables commonly used to set up the heating protocol in the classical molecular-dynamics (MD) simulation were monitored: the heating ramp (W), the equilibrium time (E), the time step (S) and the dielectric constant of the medium (C). Based on the obtained responses, the most appropriate heating protocol and general aspects concerning the MD simulation of the host–guest supramolecular systems are discussed.
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页码：103 / 111
页数：8
相关论文
共 103 条
  • [1] Loftsson T(2007)Cyclodextrins and their pharmaceuticals applications Int. J. Pharm. 329 1-11
  • [2] Duchêne D(1997)The stability of cyclodextrin complexes in solution Chem. Rev. 97 1325-1357
  • [3] Connors KA(1998)Introduction and general overview of cyclodextrin chemistry Chem. Rev. 98 1743-1754
  • [4] Szejtli J(1998)NMR studies of cyclodextrins and cyclodextrin complexes Chem. Rev. 98 1755-1785
  • [5] Schneider HJ(1998)Complexation thermodynamics of cyclodextrins Chem. Rev. 98 1875-1918
  • [6] Hacket F(2006)Cyclodextrin rotaxanes and polyrotaxanes Chem. Rev. 106 782-817
  • [7] Rüdiger V(1998)Cyclodextrin drug carrier systems Chem. Rev. 98 2045-2076
  • [8] Ikeda H(2008)Propriedades e aplicações recentes de ciclodextrinas Quim. Nova 31 360-368
  • [9] Rekharsky MV(2008)Theoretical study of α-CD based [3]pseudorotaxanes: the role played by threadlike polymer on the stability of cyclodextrin dimers J. Braz. Chem. Soc. 19 1033-1040
  • [10] Inoue Y(1996)Molecular dynamics simulation of cyclodextrin inclusion complexes in enzymatic lipid hydrolysis Biotechnol. Lett. 18 440-444
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