<abstract xmlns="http://www.w3.org/1999/xhtml">

<p>In acute conditions, vaccines are very important, although they provide antibodies for fighting against COVID-19 for a certain period. It is necessary to produce an anti-viral agent for a usual healing process against SARS CoV-2 which is responsible the pandemic we are living in. Many drugs with benzimidazole main scaffold are still used in a wide variety of treatment procedures. In this case, substituted benzimidazole structures could be good candidates for fighting against COVID-19. Theoretical calculation methods could be a key tool for overcome the difficulties of individual analyzing of each new structure. In this study, new benzimidazole structures were synthesized and characterized for <italic>in silico</italic> evaluation as anti-viral agent. The molecules were optimized and analyzed for reactivity with Koopmans Theorem. Also, molecular docking simulations were performed for SARS coronavirus main peptidase (PDB ID: 2GTB), COVID-19 main protease (PDB ID: 5R82), and papain-like protease of SARS CoV-2 (PDB ID: 6W9C) crystals.</p>
</abstract>

In acute conditions, vaccines are very important, although they provide antibodies for fighting against COVID-19 for a certain period. It is necessary to produce an anti-viral agent for a usual healing process against SARS CoV-2 which is responsible the pandemic we are living in. Many drugs with benzimidazole main scaffold are still used in a wide variety of treatment procedures. In this case, substituted benzimidazole structures could be good candidates for fighting against COVID-19. Theoretical calculation methods could be a key tool for overcome the difficulties of individual analyzing of each new structure. In this study, new benzimidazole structures were synthesized and characterized for in silico evaluation as anti-viral agent. The molecules were optimized and analyzed for reactivity with Koopmans Theorem. Also, molecular docking simulations were performed for SARS coronavirus main peptidase (PDB ID: 2GTB), COVID-19 main protease (PDB ID: 5R82), and papain-like protease of SARS CoV-2 (PDB ID: 6W9C) crystals.

Synthesis, characterization, and <italic>in silico</italic> analysis against SARS CoV-2 of novel benzimidazolium salts

Department of Chemistry, Faculty of Art and Science

Department of Basic Education, Faculty of Education

Ovidius University Annals of Chemistry

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Synthesis, characterization, and  analysis against SARS CoV-2 of novel benzimidazolium salts

In acute conditions, vaccines are very important, although they provide antibodies for fighting against COVID-19 for a certain period. It is necessary to...

Synthesis, characterization, and in silico analysis against SARS CoV-2 of novel benzimidazolium salts

Publicado en línea: 30 dic 2021

Páginas: 137 - 144

Recibido: 02 jun 2021

Aceptado: 15 dic 2021

DOI: https://doi.org/10.2478/auoc-2021-0021

Palabras clave
benzimidazolium, molecular docking, COVID-19, global reactivity descriptors

© 2021 Elvan Üstün et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Detalles de material suplementario

Synthesis, characterization, and in silico analysis against SARS CoV-2 of novel benzimidazolium salts

Publicado en línea: 30 dic 2021

Páginas: 137 - 144

Recibido: 02 jun 2021

Aceptado: 15 dic 2021

DOI: https://doi.org/10.2478/auoc-2021-0021

Palabras clavebenzimidazolium, molecular docking, COVID-19, global reactivity descriptors

© 2021 Elvan Üstün et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Detalles de material suplementario

Palabras clave
benzimidazolium, molecular docking, COVID-19, global reactivity descriptors