S. Sushanth Kumar, M. Choudhary
Mar 23, 2022
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Journal
Molecular Crystals and Liquid Crystals
Abstract
Abstract 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 (MPro-7C6U & 7C6S). Molecular docking calculations exhibited high binding energy and inhibition constant of −7.4 kcal/mol and 2.413 µM with SARS-CoV-2 MPro. Besides this, an ADMET prediction was also studied. This study provides an alternative and viable therapeutic agent for SARS-CoV-2 virus.