分子模拟技术研究17种磺胺类药物与抗体亲和力构效关系Structure.PDF

2008 年第 66 卷 化 学 学 报 Vol. 66, 2008 第 23 期, 2613～2619 ACTA CHIMICA SINICA No. 23, 2613～2619 ·研究论文· 分子模拟技术研究 17 种磺胺类药物与抗体亲和力构效关系 王战辉 丁双阳 张素霞 沈建忠* ( 中国农业大学动物医学院 国家兽药残留基准实验室 北京 100094) 摘要 应用量子力学 AM1 方法对 17种磺胺类药物(Sulfonamides, SAs)进行分子构型优化, 得到了 SAs 的最低能量结构, 并计算了 SAs 分子的重要构型参数(键长、键角和两面角) 、电性参数(R 基团和重要原子的电量)和物化参数(水合能、 Log P 值等). 通过比较 SAs 各个分子理化性质的差异, 讨论了 SAs 与 4 株磺胺二甲基嘧啶(Sulfamethazine, SM2)多克隆 抗体之间的构效关系, 结果显示水合能和 Log P 在 SM2 抗体-抗原(SAs)构效关系中发挥重要作用, 分子的空间结构和 电子特性的作用有限. 关键词 磺胺类药物; 多克隆抗体; 分子模拟; 量子化学; 构效关系 Structure-Activity Relationship of 17 Sulfonamides Binding to Antibody by Molecular Modeling Technique WANG, Zhan-Hui DING, Shuang-Yang ZHANG, Su-Xia SHEN, Jian-Zhong* (National Reference Laboratory for Veterinary Drug Residues, College of Veterinary Medicine, China Agricultural University, Beijing 100094) Abstract The geometries of seventeen sulfonamide molecules were optimized using a quantum chemistry AM1 method and the minimum conformations of these molecules obtained. Some important parameters in- cluding conformational properties (bond length, bond angle and dihedral), electronic parameters (the electric amount of R group and other important atoms) and physico-chemical parameters (hydration energy, Log P values), were calculated to compare the difference among the 17 sulfonamides and subsenquently the recog- nition between four polyclonal antibodies to sulfamethazine and sulfonamides structurally related analogs was disscussed. The results show that the hydration energy and Log P values