QSAR Analysis of Jasmonates as Novel Plant Growth Regulators

The QSAR analysis of 18 jasmonates with biological activity for barley and tomato was investigated by genetic function approximation (GFA) and molecular field analysis (MFA) coupled with genetic partial least squares (G/PLS) method in Cerius2 software.All 2D-QSAR models generated by GFA method were cross-validated with r2CV over 0.810.The 2D-results indicated that the biological activity was principally governed by thermodynamic descriptors (atom type AlogP descriptors),electronic descriptors (Dipole-mag and HOMO),spatial descriptor (Jurs-RPSA) and structural descriptor (Hond Acceptor).3D-QSAR models generated by MFA-G/PLS method investigated the substitutional requirements for the favorable receptor-drug interaction,quantitatively indicating the important regions of molecules for their activity.The results may contribute to better understanding of the jasmonate signaling pathway and designing novel analogues of jasmonic acid as plant growth regulators with ecological effects.