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首页> 外文期刊>Journal of chemical information and modeling >Combined Experimental and Molecular Simulation Study of Insulin-Chitosan Complexation Driven by Electrostatic Interactions
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Combined Experimental and Molecular Simulation Study of Insulin-Chitosan Complexation Driven by Electrostatic Interactions

机译：静电相互作用驱动胰岛素 - 壳聚糖络合的综合实验性和分子模拟研究

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摘要

Protein-polysaccharide complexes constructed via self-assembly methods are often used to develop novel biomaterials for a wide range of applications in biomedicine, food, and biotechnology. The objective of this work was to investigate theoretically and to demonstrate via constant-pH Monte Carlo simulations that the complexation phenomenon between insulin (INS) and the cationic polyelectrolyte chitosan (CS) is mainly driven by an electrostatic mechanism. Experimental results obtained from FTIR spectra and zeta-potential determinations allowed us to complement the conclusions. The characteristic absorption bands for the complexes could be assigned to a combination of signals from CS amide I and INS amide II. The second peak corresponds to the interaction between the polymer and the protein at the level of amide II. INS-CS complexation processes not expected when INS is in its monomeric form, but for both tetrameric and hexameric forms, incipient complexation due to charge regulation mechanism took place at pH 5. The complexation range was observed to be 5.5 < pH < 6.5. In general, when the number of INS units increases in the simulation process, the solution pH at which the complexation can occur shifts toward acidic conditions. CS's chain interacts more efficiently, i.e. in a wider pH range, with INS aggregates formed by the highest monomer number. The charge regulation mechanism can be considered as a previous phase toward complexation (incipient complexation) caused by weak interactions of a Coulombic nature.
机译：通过自组装方法构建的蛋白质 - 多糖复合物通常用于开发新的生物材料，用于生物医学，食品和生物技术的各种应用。这项工作的目的是理论上调查并通过恒定-PH蒙特卡罗模拟来调查，即胰岛素（INS）和阳离子聚电解质壳聚糖（CS）之间的络合现象主要由静电机制驱动。从FTIR光谱和Zeta-潜在的测定获得的实验结果允许我们补充结论。可以将复合物的特征吸收带分配给来自Cs酰胺I和INS酰胺II的信号的组合。第二峰对应于聚合物与酰胺II水平的聚合物和蛋白质之间的相互作用。 INS-CS络合过程未预期，当INS处于其单体形式时，但对于四聚体和六偏美形式，由于电荷调节机制引起的初始络合在pH中发生。观察到络合范围为5.5 H <6.5。通常，当INS单元的数量增加在模拟过程中，络合溶液的溶液pH可以发生在酸性条件下。 CS的链更有效地相互作用，即在更宽的pH范围内，通过最高单体数形成的INS聚集体。电荷调节机制可以被认为是由库仑本质的弱相互作用引起的络合（初期络合）的先前阶段。

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    Prudkin-Silva Cecilia; Perez Oscar E.; Martinez Karina D.; Barroso da Silva Fernando L.;

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    Univ Buenos Aires Dept Quim Biol Fac Ciencias Exactas &

    Nat Inst Quim Biol IQUIBICEN CONICET Intendente Guiraldes S-N Ciudad Univ Pabellon 2 RA-1428 Buenos Aires DF Argentina;

    Univ Buenos Aires Dept Quim Biol Fac Ciencias Exactas &

    Nat Inst Quim Biol IQUIBICEN CONICET Intendente Guiraldes S-N Ciudad Univ Pabellon 2 RA-1428 Buenos Aires DF Argentina;

    Univ Buenos Aires Dept Ind ITAPROQ CONICET Fac Ciencias Exactas &

    Nat Consejo Nacl Invest Cient &

    Tecn Republ Argentina Intendente Guiraldes S-N Ciudad Univ RA-1428 Buenos Aires DF Argentina;

    Univ Sao Paulo Fac Ciencias Farmaceut Ribeirao Preto Dept Ciencias Biomol BR-14040903 Ribeirao Preto SP Brazil;

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  • 正文语种 eng
  • 中图分类 化学;化学工业;
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