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-Activity Relationship of 17 Sulfonamides Binding to Antibody by Molecular Modeling Technique

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、LogP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LogP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.

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 including 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 recognition between four polyclonal antibodies to sulfamethazine and sulfonamides structurally related analogs was disscussed. The results show that the hydration energy and Log P values have the most impotant role in the structure-activity relationship between the antibody and sulfonamides, whereas, the conformational and electronic parameters exert limited influence on the relationship.