S. Geetha, R. Sribalan, S. Lakshmi
Sep 28, 2023
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Journal
Asian Journal of Chemistry
Abstract
Compound 2-(2-formylphenoxy)acetamide was synthesized by adopting the slow evaporation solution growth technique. The spectroscopic techniques were studied experimentally and theoretically at DFT for the title compound. The X-ray diffraction analysis confirmed its crystal structure. The compound with the molecular formula C9H9NO3 crystallizes in the monoclinic crystal system with the centrosymmetric space group P21/n. The optimized structure, stability, hardness, softness, Mulliken charge distribution and molecular electrostatic potential (MEP) of the grown crystal were investigated using DFT calculations. Molecular docking studies were performed for the compound to evaluate its antiviral activity against SARS-CoV-2. The molecule has good binding affinity for the target protein 6NUS.