Detalle de: Comparative molecular field analysis (CoMFA) on [6]+[6] fused pyrazines with nematocide properties

Quantitative structure‐activity relationship (QSAR) studies, using the Comparative Molecular Field Analysis (CoMFA), on a series of 6,7‐diarylpteridine derivatives showing nematocide properties have been carried out. The CoMFA model generated in the study has been used to estimate the namatocide activity (MIC 50 ) of seven 6,7‐diarylpteridines related to those previously studied. The model is highly predictive for all pteridine derivatives in the test set. Moreover, this model also predicts satisfactorily the nematocide activity of other [6] + [6] fused pyrazines (quinoxalines and pyridopyrazines) which were not represented in the training set. The analysis revealed the importance of steric factors (64.8%) and then the electrostatic ones (35.8%). Most pteridines under study were previously synthesized and tested as nematocide agents. Now, the synthesis and biological evaluation of 6,7‐di‐(2′‐thienyl)‐4(3H)‐thioxo‐pteridine 36 are reported.