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A benzimidazole scaffold as a promising inhibitor against SARS-CoV-2.
Mudi, Prafullya Kumar; Mahanty, Ayan Kumar; Kotakonda, Muddukrishnaiah; Prasad, Sunnapu; Bhattacharyya, Subires; Biswas, Bhaskar.
Afiliação
  • Mudi PK; Department of Chemistry, Department of Biotechnology, University of North Bengal, Darjeeling, India.
  • Mahanty AK; Department of Chemistry, Department of Biotechnology, University of North Bengal, Darjeeling, India.
  • Kotakonda M; Department of Technology, Anna University, Chennai, India.
  • Prasad S; Department of Pharmaceutical Chemistry, Sri Ramakrishna Institute of Paramedical Science, Coimbatore, India.
  • Bhattacharyya S; Department of Chemistry, Department of Biotechnology, University of North Bengal, Darjeeling, India.
  • Biswas B; Department of Chemistry, Department of Biotechnology, University of North Bengal, Darjeeling, India.
J Biomol Struct Dyn ; 41(5): 1798-1810, 2023 03.
Article em En | MEDLINE | ID: mdl-35000553
The manuscript reports the green-chemical synthesis of a new diindole-substituted benzimidazole compound, B1 through a straightforward route in coupling between indolyl-3-carboxaldehyde and o-phenylenediamine in water medium under the aerobic condition at 75 ºC. The single crystal X-ray structural analysis of B1 suggests that the disubstituted benzimidazole compound crystallizes in a monoclinic system and the indole groups exist in a perpendicular fashion with respect to benzimidazole moiety. The SARS-CoV-2 screening activity has been studied against 1 × 10e4 VeroE6 cells in a dose-dependent manner following Hoechst 33342 and nucleocapsid staining activity with respect to remdesivir. The compound exhibits 92.4% cell viability for 30 h and 35.1% inhibition against VeroE6 cells at non-cytotoxic concentration. Molecular docking studies predict high binding propensities of B1 with the main protease (Mpro) and non-structural (nsp2 and nsp7-nsp8) proteins of SARS-CoV-2 through a number of non-covalent interactions. Molecular dynamics (MD) simulation analysis for 100 ns confirms the formation of stable conformations of B1-docked proteins with significant changes of binding energy, attributing the potential inhibition properties of the synthetic benzimidazole scaffold against SARS-CoV-2. Communicated by Ramaswamy H. Sarma.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: COVID-19 Limite: Humans Idioma: En Revista: J Biomol Struct Dyn Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Índia País de publicação: Reino Unido

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: COVID-19 Limite: Humans Idioma: En Revista: J Biomol Struct Dyn Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Índia País de publicação: Reino Unido