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In this study, we report the synthesis, characterization and theoretical study of an organic compound namely  N -((2,3-dichlorophenyl)(ethoxy)methyl)-2-methoxy-4-nitrobenzenamine (L) as potential drug candidate against SARS-CoV-2 main protease. Structural and Hirshfeld surface analysis was carried out on the organic compound (L). The potential application was also assessed through molecular docking and 3-D visualizations of intermolecular interactions with two very important crucial proteins of SARS-CoV-2 (M Pro -7C6U &amp; 7C6S). Molecular docking calculations exhibited high binding energy and inhibition constant of −7.4 kcal/mol and 2.413 µM with SARS-CoV-2 M Pro . Besides this, an ADMET prediction was also studied. This study provides an alternative and viable therapeutic agent for SARS-CoV-2 virus.

molecular crystals and liquid crystals

Molecular docking, X-ray crystallography, Hirshfeld surface and computational studies of  N -((2,3-dichlorophenyl)(ethoxy)methyl)-2-methoxy-4-nitrobenzenamine