高等学校化学学报

高等学校化学学报

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4-二羟基硼苯丙氨酸(BPA)及其多羟基衍生物BPA(OH)n(n=1,2,4)的电子结构的理论研究

陈保国1,2; 张明瑜1; 赵媛媛1; 张坚1; 孙家锺1   

  1. 1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023;
    2. 内蒙古民族大学化学学院, 通辽 028043
  • 收稿日期:2005-06-15 修回日期:1900-01-01 出版日期:2006-07-10 发布日期:2006-07-10
  • 通讯作者: 张明瑜

Theoretical Studies on Electronic Structures of Cascade Polyol-attached p-Dihydroxyborylphenylalanine Derivatives

CHEN Bao-Guo1,2; ZHANG Ming-Yu1*; ZHAO Yuan-Yuan1; ZHANG Jian1; SUN Chia-Chung1   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute
    of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. College of Chemistry, Inner Mongolia University for Nationalities, Tongliao
    028043, China

  • Received:2005-06-15 Revised:1900-01-01 Online:2006-07-10 Published:2006-07-10
  • Contact: ZHANG Ming-Yu

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摘要： 使用密度泛函方法对硼中子捕获疗法药物4-二羟基硼苯丙氨酸(BPA)及其多羟基衍生物BPA(OH)和BPA(OH)2, BPA(OH)4的电子结构进行了理论计算, 探讨了BPA药物作用的可能机制及其羟基衍生物具有良好水溶性的主要因素. 研究结果表明, BPA的HOMO主要分布在苯环上, 而BPA(OH), BPA(OH)2和BPA(OH)4的HOMO主要位于多羟基基团与BPA母体的结合部位的C, N和O原子附近, 羟基衍生物的这种HOMO轨道特性、 结构中极性基团数量的增多及分子极性的增大等可能是它们具有良好水溶性的主要因素. 计算结果与实验结果一致.

关键词: 4-二羟基硼苯丙氨酸(BPA), 羟基衍生物, 硼中子捕获疗法, 电子结构, DFT方法

Abstract: Theoretical studies on the electronic structures of cascade polyolattached p-dihydroxyborylphe nylalanine(BPA) and its derivatives BPA(OH), BPA(OH)2, BPA(OH)4 were carried out by using the density functional theory(DFT) method. The calculations show that the HOMO and LUMO of BPA are located at the
benzene ring. The analyses of the frontier orbitals reveal that C, N and O atoms,
which are located at the coalescent location between polyols and BPA matrix,
are main active sites of BPA derivatives. Compared with BPA, it seems, that the
HOMO feature is one of main factors affecting biological properties for the polyol-attached BPA derivatives used in boron neutron capture therapy(BNCT) tests.

Key words: BPA, Polyhydroxy derivative, Boron neutron capture therapy, Electronic structure,
DFT method

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