Fig 1.
Design strategy for target compounds.
Fig 2.
Synthesis of the title compounds k/l.
Fig 3.
Key COSY (bold) and HMBC (arrows) correlations in l8.
Table 1.
EC50 and EC90 values of target compounds against S. sclerotiorum.
Fig 4.
Image of superimposed structures.
Table 2.
COMFA and COMSIA analysis results*.
Fig 5.
The correlation between the experimental values and predicted of COMFA (training set ■, test set ▲).
Fig 6.
The correlation between the experimental values and predicted of COMSIA (training set ■, test set ▲).
Table 3.
The experimental value, forecast and difference of CoMFA and CoMSIA models.
Fig 7.
Contour plots (a) CoMSIA Steric. (b) CoMFA Electrostatic. (c) CoMSIA Steric. (d) CoMSIA Electrostatic. (e) CoMSIA Hydrophobic. (f) CoMSIA Hydrogen bond receptor. Compound k8 in cap and stick is shown.
Table 4.
The target name, the PDB ID and fit score of 22 compounds.
Table 5.
The target name, the PDB ID and normalized fit score of 22 compounds.