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

✍ Scribed by Zou Xia-Juan; Lai Lu-Hua; Jin Gui-Yu

Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
66 KB
Volume
23
Category
Article
ISSN
0256-7660

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✦ Synopsis

Abstract

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 q^2^ and the correlation coefficient r^2^ 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.

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