Synthesis, X-ray Crystal Structure, Spectroscopic Characterization, DFT Studies, and Anti-COVID-19 Molecular Docking Investigation of 2-(2-Formylphenoxy) Acetamide

Abstract

The context of this study was to analyze 2-(2-formylphenoxy) acetamide’s potential antiviral properties. The compound was synthesized using the slow evaporation solution growth technique. The structure was confirmed by X-ray diffraction analysis, revealing that it crystallizes in the monoclinic system with the centrosymmetric space group P2₁/n. Spectroscopic techniques were employed and supported by Density Functional Theory (DFT) calculations to investigate the optimized structure, stability, hardness, softness, Mulliken charge distribution, and molecular electrostatic potential (MEP). Molecular docking studies indicated a good binding affinity of the compound for the SARS-CoV-2 target protein 6NUS, with a binding affinity score of -6.73 kcal/mol. These findings suggest the potential of 2-(2-formylphenoxy) acetamide as an antiviral agent, providing a basis for further development in antiviral research.