Multicomponent one-pot synthesis of highly-functionalized pyrrole-3-carbonitriles in aqueous medium and their computational study

Abstract

A one-pot green protocol involving four-components in aqueous medium is developed to synthesize highly-functionalized pyrroles in good yields. Two of the newly synthesized compounds were subjected to in silico analysis on the Pharm Mapper web-server and the human mitogen-activated protein kinase1 (MEK1) enzyme was identified as a potential target protein for these compounds. For target validation, MEK-1 inhibition was performed with two representative compounds (5g and 5h) using docking simulations. These functionalized pyrroles were also tested for their respective IC₅₀ values on human cancer cell lines to evaluate their biocompatibility. Several of these functionalized pyrrole molecules were found to possess higher growth inhibition activity than standard doxorubicin and cisplatin.