Insights through AM1 calculations into the structural requirement of 3,4,6-substituted-2-quinolone analogs towards FMS kinase inhibitory activity

Abstract

In the present work, we focused on quantification of activity of 3,4,6-substituted-2-quinolone derivatives with reference to structural properties. The multi-variant regression expressions were developed through sequential multiple linear regression technique, considering adjustable correlation coefficient ( r adj 2 ) . The amalgamated best fit consensus scoring function showed coefficient of determination (0.891), leave one out cross validated squared correlation coefficient (0.776) and external predictivity value (0.668). The detailed structural investigation revealed that the FMS kinase inhibitory activity is predominantly explained by the topological descriptor, functional group, RDF and MoRSE code. The structural insights gleaned from the study could be usefully employed to design inhibitors with a much more enhanced potency.