Water‐SDS‐Ionic Liquid Catalytic System for the Synthesis of Pyrano‐chromenes and in‐silicio Approach to Predict Inhibitory Activity Against Mpro of SARS‐CoV‐2**

Abstract

AbstractA simple, efficient and rapid one pot green synthesis of pyrano‐chromene derivatives have been realized by using water‐SDS‐neutral ionic liquid ([BMIm]Br) miceller system via sequential addition of aromatic aldehyde, malonitrile (Knoevenagel condensation) followed by 4‐hydroxy coumarin. In all cases the obtained products were produced well to excellent yields. This protocol shifts a versatile solvent‐catalyst system, which has many advantages such as eco‐friendly condition, simple workup and reuse (recycle) of post reaction waste containing sodium dodecyl sulphate and ionic liquid without loss of catalytic activity. The efficacy of the synthesised compounds as inhibitors of the SARS‐CoV‐2 main protease (Mpro) was investigated through molecular docking studies. Our study showed that most of the synthetic compounds exhibited excellent capability to block the SARS‐CoV‐2 Mpro by binding with crucial amino acid residues in catalytic pockets, compared to naturally occurring known SARS‐CoV‐2 Mpro inhibitors, flavonoids like Baicalein, Quercetin, and Quercetagetin.