分子连接性指数法和分子模拟法在农药免疫原

Parathion was chosen as the object, the SAR designing method of pesticide immunogen was investigated. Methods of molecular connectivity index and molecular modeling were introduced into the immungoen designing, The relationship between the heterology degree of the immunogen and parathion had been investigated according to Euclidean Distance .Then the different computed results were validated and compared with the conclusions which came from the dialysis and ELISA experiments. The molecular connectivity index was good at depicting the steric structure of the designed haptens, whereas the index was not good enough to depict the electronic structure. However, the electronic parameters which came from the molecular modeling could depict the electronic structure rather than the steric structure.So when the two methods were combined, the new method could represent the degree of similarity between the desigened hapten and the analyte vere well. The molecular connectivity index combined with the electronic parameters could applied for the immunogen SAR designing of pesticide.