Biological evaluation of some novel 1,3-bis substituted-2-isopropylamidines by in silico molecular dynamics and simulation studies

Abstract

A tandem one-pot synthesis of some novel 1,3-bis substituted-2-isopropylamidines has been reported. The binding affinities of the purified 1,3-bis substituted-2-isopropylamidines with a wide range of protein targets is assessed using molecular docking and a range of molecular dynamics simulations.