Quantitative Structure Activity Relationship (QSAR) represents an attempt to correlate 2D and 3D properties (descriptors) of compounds with activity. In order to get the relation between various physicochemical descriptors with biological activity, a QSAR study for the antifungal activity of 26 new 1-tolyl-3-aryl-4-methylimidazole-2-thiones against Aspergillus flavus was established with the VLifeMDS 3.5 (VLife sciences Molecular Design Suit Version 3.5) program. With the VLifeMDS 3.5 program more than 1000 different Molecular descriptors were calculated and Stepwise Multiple Linear Regression analysis was performed. The generated model from 16 molecule training set and 10 molecule validation set revealed that polarity of the molecules is governing factor for antifungal activity against Aspergillus flavus. The best model with 4 descriptor was selected which has r2 = 0.84, q2 = 0.63.
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