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Quantitative Structure-Activity Relationship Analysis as a Tool To Evaluate the Mode of Action of Chemical Hybridizing Agents for Wheat ( Triticum aestivum L.)

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Relation http://eprints.cmfri.org.in/9958/
 
Title Quantitative Structure-Activity Relationship Analysis as a Tool
To Evaluate the Mode of Action of Chemical Hybridizing
Agents for Wheat ( Triticum aestivum L.)
 
Creator Chakraborty, Kajal
Devakumar, C
 
Subject Bioactive compound
 
Description Augmentation of wheat production calls for introduction of wheat hybrids in cultivation. In the absence
of viable alternative technology of hybrid wheat development, chemical induction of male sterility
mediated technology based on chemical hybridizing agents (CHAs) holds a great potential. The QSAR
method was applied to two families of CHAs in the N-acylanilines and pyridone class of chemistry.
The models for each CHA family gave good correlation between the variations in log percent of male
sterility and the steric-electrostatic properties of the sets. QSAR analysis has revealed a direct
relationship of the Swain-Lupton constant Fp and molecular mass but an inverse relationship of
MR, ES, and Swain-Lupton resonance constant Rin influencing the bioactivity in the N-acylanilines.
QSAR analysis of four parent families consisting of two training sets each of pyrid-2-ones and prid-
4-ones revealed the positive contributions of field effect exemplified by the Swain-Lupton field constant
( F) and the negative contributions of the molar refractivity (MR) of aromatic substituents in all but
one training set. The QSAR models also indicated that increased steric bulk at the 4-position on the
phenyl ring is associated with enhanced activity. These leads will be useful in explaining the CHA
binding fit in the macromolecular receptor site.
 
Publisher American Chemical Society
 
Date 2005
 
Type Article
PeerReviewed
 
Format text
 
Language en
 
Identifier http://eprints.cmfri.org.in/9958/1/13.pdf
Chakraborty, Kajal and Devakumar, C (2005) Quantitative Structure-Activity Relationship Analysis as a Tool To Evaluate the Mode of Action of Chemical Hybridizing Agents for Wheat ( Triticum aestivum L.). Journal of Agricultural and Food Chemistry, 54. pp. 3468-3475.