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Synthesis and structural depiction of the isomeric benzimidazole pair and its in-silico anti-SARS-CoV-2 activities Debnath, Ananya Mahato, Shreya De, Abhranil Verma, Himanshu Silakari, Om Biswas, Bhaskar Synthesis MD simulations Crystal structure Molecular docking Mono-substituted benzimidazole In silico anti-SARS-COV-2 screening activity The present work presents a straightforward synthesis, spectroscopic and structural depiction, and in silico anti-SARS-CoV-2 activity of an isomeric monosubstituted benzimidazole pair, 2-(1H-benzo[d]imidazol-2-yl)-6-methoxyphenol (L1O) and 4-(1H-benzo[d]imidazol-2-yl)-2-methoxyphenol (L1P). The derivatives were synthesized by a coupling of aromatic aldehydes and o-phenylenediamine in ethanol under reflux. Different spectroscopic methods and X-ray structural analysis were employed to characterize the compounds. The crystal structure of L1O reveals that the o-vanillin substituted benzimidazole compound crystallizes in a monoclinic system and adopts a planar geometry. In silico anti-SARS-CoV-2 proficiencies of synthetic derivatives were evaluated against the main protease (Mpro) and nonstructural proteins (nsp2 and nsp7) of SARS-CoV-2. Molecular docking reveals the binding scores for the L1O-Mpro, L1O-nsp2 and L1O-nsp7 complexes as -11.31, -6.06 and -8.13 kcal/mol, respectively, while the binding scores for the L1P-Mpro, L1P-nsp2 and L1P-nsp7 complexes as -10.62, -5.09 and -6.91 kcal/mol, respectively, attributing the excellent conformational stability for both the isomeric benzimidazole derivatives. Atlanta Publishing House LLC 2024-03-31 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf text/plain https://www.eurjchem.com/index.php/eurjchem/article/view/2483 10.5155/eurjchem.15.1.39-49.2483 European Journal of Chemistry; Vol. 15 No. 1 (2024): March 2024; 39-49 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/2483/2771 https://www.eurjchem.com/index.php/eurjchem/article/view/2483/2772 Copyright (c) 2024 Ananya Debnath, Shreya Mahato, Abhranil De, Himanshu Verma, Om Silakari, Bhaskar Biswas https://creativecommons.org/licenses/by-nc/4.0