2D QSAR MODEL BASED ON 1,2-DISUBSTITUTED BENZIMIDAZOLES IMPDH INHIBITORS

Abstract

Quantitative structure activity relationship (QSAR) analysis of 1, 2-disubstituted benzimidazoles IMPDH inhibitors was studied for their antibacterial activity. The 2D QSAR model was developed using molecular suite (VLife MDS 4.3.1) on a set of 38 molecules. Multiple Linear Regression (MLR) was implemented for building a robust 2D QSAR model with various variable selection methods. The generated QSAR model emphasized that electronic, spatial, lipophilic and structural parameters play an important role in binding of benzimidazole derivatives to the receptor and thus in turn facilitates the further optimization of novel IMPDH inhibitors before synthesizing.