Comparative molecular field analysis (CoMFA) on [6]+[6] fused pyrazines with nematocide properties
Abstract
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 ((MIC50) 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.
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Título según WOS: | ID WOS:000071140500003 Not found in local WOS DB |
Título de la Revista: | QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS |
Volumen: | 16 |
Número: | 5 |
Editorial: | WILEY-V C H VERLAG GMBH |
Fecha de publicación: | 1997 |
Página de inicio: | 372 |
Página final: | 376 |
DOI: |
10.1002/qsar.19970160504 |
Notas: | ISI |