Molecular Mechanics-Based Quantitative Structure-Activity Relationship Study on the Inhibitory Activity of Some Schiff Bases against Escherichia coli

Abstract

Due to their high inhibitory action against Escherichia coli (E. coli), the rise of multidrug-resistant strains of the bacteria necessitates the testing and development of a new set of Schiff bases as anti-E. coli agents worldwide. In this study, the Genetic function approximation (GFA) Quantitative structure-activity relationship (QSAR) analyzes selected Schiff bases with anti-E. coli activity. This was done using different molecular descriptors and Hansch's approach, which results in the production of one statistically significant hepta parameter model as the strongest model with a squared correlation coefficient (R2) = 0.828, adjusted squared correlation coefficient (R2adj) = 0.775, cross-validated correlation coefficient (Q2) = 0.691, Difference between R2 and Q2, Q2 (R2 - Q2) = 0.137, external prediction (R2pred.) = 0.751 and lack of fit (LOF) of 0.067 value were selected as the best model based on its sound statistical parameters. The development model demonstrated the predominance of the descriptors Minimum H E State (Hmin) and Valence path order 6 (VP-6) in influencing the observed anti-E. coli activity of Schiff bases. Insilico techniques can certainly provide a quick, inexpensive and safe quantitative risk assessment for this class of compounds. It is envisaged that the QSAR results discovered in this work will provide crucial structural insights towards the design of effective anti-E. coli drugs based on Schiff bases