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

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, H2O2 and NO method with 50 mu g/mL concentration. In vitro bioassay revealed that the compound 4 h had excellent inhibition capacity.

Automated summary

In this study, sesamol analogues were synthesized using a Betti Base synthetic approach, and the reaction conditions were optimized. Computational simulations were performed to evaluate the properties of the synthesized compounds, and in vitro experiments demonstrated excellent inhibitory capacity of one of the compounds.