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A one pot water mediated synthesis of sesamol analogous using Betti Base synthetic approach. The reaction was optimized with various solvents and catalysts, but the product formed with a high yield in aqueous ethanol condition. The examined strategy offers many advantages such as green solvent, purification without column chromatography, and catalyst-free synthesis. The synthesized molecules were investigated for molecular docking and DFT studies. In silico parameter showed that the compound  4h  has the lowest affinity score as well as high charge transformations. From the result of theoretical approaches, we evaluate compounds for  in vitro  antioxidant assay toward the DPPH, H 2 O 2  and NO method with 50 µg/mL concentration. In vitro bioassay revealed that the compound 4 h had excellent inhibition capacity.

Water Promoted One Pot Synthesis of Sesamol Derivatives as Potent Antioxidants: DFT, Molecular Docking, SAR and Single Crystal Studies