Study on the Three-dimensional Quantitative Structure-activity Relationship of Pyridazinonyl-substituted 1,3,4-Thiadiazoles

The three‐dimensional quantitative structure‐activity relationships of a series of 5‐[1‐aryl‐1,4‐dihydro‐6‐methylpyridazin‐4‐one‐3‐yl]‐2‐arylamino‐1,3,4‐thiadiazoles, related to the fungicidal activity, were studied using the comparative molecular field analysis (CoMFA). The results show that the co...

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Bibliographic Details
Published in:Chinese journal of chemistry 2005-08, Vol.23 (8), p.1120-1122
Main Authors: Xia-Juan, Zou, Lu-Hua, Lai, Gui-Yu, Jin
Format: Article
Language:English
Subjects:
3D-QSAR
comparative molecular field analysis
fungicides
pyridazinonylthiadiazoles
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Summary:The three‐dimensional quantitative structure‐activity relationships of a series of 5‐[1‐aryl‐1,4‐dihydro‐6‐methylpyridazin‐4‐one‐3‐yl]‐2‐arylamino‐1,3,4‐thiadiazoles, related to the fungicidal activity, were studied using the comparative molecular field analysis (CoMFA). The results show that the contributions of steric and electrostatic fields to the activity are 0.505 and 0.495, respectively. The cross‐validated q2 and the correlation coefficient r2 for the model established by the study are 0.769 and 0.938, respectively, with the F value of 60.996, and the standard deviation s of 0.074. These values indicate that the model is significant and has good predictability. The analysis results are in good agreement well with the study of 2D‐QSAR, and offered important structural insights into designing highly active compounds prior to synthesis.
ISSN:1001-604X
1614-7065
DOI:10.1002/cjoc.200591120