Fe₃O₄‐supported sulfonated graphene oxide as a green and magnetically separable nanocatalyst for synthesis of 2-amino-3-cyano-4<i>H-</i>chromene derivatives and their in-silico studies

Under ultrasound irradiation, 17 examples of 2-Amino-3-cyano-4H-chromene derivatives were prepared via one-pot three components domino Knoevenagel–Michael condensation reaction of aliphatic/aromatic/heterocyclic aldehydes, malononitrile, and α-naphthol/β–naphthol/resorcinol in the presence of Fe3O4‐supported sulfonated graphene oxide as a green and magnetically separable nanocatalyst in H2O: EtOH (1:1) solvent system. FT-IR, TGA, SEM, and XRD were used to evaluate the catalyst. The current protocol is appealing because of high atom economy (95%), excellent yields (88-95%), its short reaction time, waste-free conditions, cost-effectiveness, use of a nontoxic solvent, lack of high temperature for reflux, non-chromatographic purification of products, recyclability of catalyst, etc. In-silico studies were conducted on the selected proteins DNA gyrase (1KZN) and CYP51 (4WMZ) to study the docking interactions with highest docking scores 4h (−8.8 kcal/mol) and 4e (−10.1 kcal/mol), respectively. ADME and Toxicity analysis of docked compounds and reference drugs were also done.HighlightsRoom temperature and ultrasound assisted three-component synthesisSynthesis of biological important 4H-chromene derivatives in H2O: EtOH (1:1) solventHigh yields of products (88–95%) within rapid reaction time (10–15 min).High atom economy 95%.Avoid of column chromatographyIn-silico studiesEasy and fast work upMagnetically separable and reusable catalyst. Room temperature and ultrasound assisted three-component synthesis Synthesis of biological important 4H-chromene derivatives in H2O: EtOH (1:1) solvent High yields of products (88–95%) within rapid reaction time (10–15 min). High atom economy 95%. Avoid of column chromatography In-silico studies Easy and fast work up Magnetically separable and reusable catalyst.