壳聚糖与顺铂分子的相互作用及对顺铂分子的保护机理研究

摘要

In this study , the DFT methods were applied to study the molecular structure of chitosan ( CHI ) and cis -platinum (cp) as well as the CHI-cp interactions.The results show that the C -O-C and -OH groups in CHI are very easy to apply electrons , and could interact with the N -H in cp with hydrogen bonds .ChI-cp complexes are more stable when it adsorb in inner sites of CHI .Because the hydrogen interactions between CHI -cp, the bonds are easy to broke , leading the leaching of the cp molecular , when the pH values changes .%使用密度泛函方法，研究了壳聚糖与顺铂的分子电子结构以及壳聚糖－顺铂相互作用。结果表明，壳聚糖分子中的C －O－C和－OH结构非常容易给出电子，并与顺铂中的N－H部位发生氢键相互作用。而顺铂在壳聚糖内部吸附时，体系更加稳定。由于顺铂与壳聚糖主要通过氢键作用，因此很容易在环境pH值改变时，导致氢键裂解，从而释放顺铂分子，达到可控释放的目地。