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A new class of pyrimidine-based heterocycles has been successfully synthesized via a simple and efficient way starting from 2-keto-thiophene (1). The α,β-unsaturated ketone (chalcone) (3) was first synthesized by treating the ketone (1) with 4-methoxy benzaldehyde (2), followed by treating with amino formamidine hydrochloride to afford the intermediate pyrimidine moiety (4) which was converted to amide functionalized pyrimidines (5a–e), pyrimidine-2-imines (6a–e) and thiophene tethered pyrimidine-imidazoles (7a–e). The structures assigned to the new compounds are confirmed by IR, NMR, and MS studies. The newly synthesized compounds were subjected to a molecular docking study with the protein of Staphylococcus aureus (PDB ID: 1JIJ), for antioxidant and antibacterial activity. The compounds 5a, 6a, 6b, and 7d were found to show hydrogen bond interaction with active site amino acid residues with the binding energy of −8,08, −8.39, −8.64, and −8.02 kJ/mol, respectively, and may act as potential inhibitors of bacterial tyrosyl-tRNA synthetases. The biological study envisioned that the synthesized compound 7b has shown potent antioxidant properties with 74.07% scavenging activity at 400 µg/mL and compound 6b was found to exhibit excellent antibacterial activity with 16, 20, 21, and 22 mm zone of inhibition against S. aureus, Escherichia coli, Salmonella paratyphi-A and Bacillus subtilis bacterial strains, respectively. [ABSTRACT FROM AUTHOR]

Green chemistry, which is an application of a set of principles to decrease or eliminate the use or creation of hazardous chemicals in the design, manufacture, and use of chemical commodities, is one of the most appealing concepts in chemistry for sustainability. Green chemistry has grown in popularity as a consequence of the understanding that environmentally friendly products and methods save mother nature over time. A fundamental key of synthetic chemistry is the creation of ecologically acceptable methods for the synthesis of organic molecules. In many biological applications, new molecules have been synthesized using environmentally friendly processes throughout the past few decades. It is also observed that, in the cycloaddition processes, nature-friendly approaches were focused significantly to avoid environmental pollution caused by toxic solvents and other additives. Hence, we as responsible chemists highly motivated to showcase the green synthetic methods adopted for cycloaddition reactions. In this study, we have reviewed nature-friendly methods utilized for the synthesis of new compounds via Diels–Alder and 1,3-dipolar cycloaddition reactions. [ABSTRACT FROM AUTHOR]