Microwave-assisted catalyst-free multicomponent one-pot green synthesis of highly functionalized aminocyanopyridines and (4-hydroxy)quinolines in aqueous medium and its in silico studies

Abstract

Microwave-assisted catalyst-free three component one-pot green synthesis of highly functionalized aminocyanopyridine and (4-hydroxy)quinoline derivatives is reported using quinoline-3-carbaldehyde or chromene, malononitrile, and ammonium salt in aqueous medium. The scalable reaction followed a tandem Knoevenagel mechanism to give the products in excellent yields. In addition to this, we have predicted the binding dynamics and mechanism of action of drugs using structural molecular dynamics through the Amber program. The results signified the potential binding of the lead drug i.e. 2-amino-5-(5-bromo-2-hydroxy-3-iodobenzoyl)nicotinonitrile 7e with target protein MK-2 and minimal conformation deviation demonstrated by principal components, reaction coordinate work profile, and residue correlation profiling.