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Non-Covalent Interactions in the Self-Assembly of Dihydropyridone Supramolecules and In Vitro Anti-Cancer Assessment in Human Lung Adenocarcinoma Cell Line (A549).
Marak, Brilliant N; Hazarika, Biki; Kataria, Ramesh; Kumar, Nachimuthu Senthil; Sran, Balkaran S; Singh, Ved Prakash.
Afiliación
  • Lalhruaizela; Department of Chemistry, School of Physical Sciences, Mizoram University, Aizawl, 796004, Mizoram, India.
  • Zothansiama; Department of Zoology, Mizoram University, Aizawl, 796004, Mizoram, India.
  • Lalfakawmi; Department of Zoology, Mizoram University, Aizawl, 796004, Mizoram, India.
  • Marak BN; Department of Chemistry, School of Physical Sciences, Mizoram University, Aizawl, 796004, Mizoram, India.
  • Hazarika B; Department of Chemistry, School of Physical Sciences, Mizoram University, Aizawl, 796004, Mizoram, India.
  • Kataria R; Department of Chemistry and centre of advanced studies in Chemistry, Panjab University, Chandigarh, 160014, India.
  • Kumar NS; Department of Biotechnology, School of Life Sciences, Mizoram University, Aizawl, 796004, Mizoram, India.
  • Sran BS; Department of Chemistry, Guru Nanak Dev University, Amritsar, Punjab, 143005, India.
  • Singh VP; Department of Chemistry, School of Physical Sciences, Mizoram University, Aizawl, 796004, Mizoram, India.
Chempluschem ; 88(4): e202200444, 2023 04.
Article en En | MEDLINE | ID: mdl-36912433
The synthesis of dihydropyridone derivatives has been reported by ring rearrangement of pyrans using iodine and formic acid as a catalyst separately. Dihydropyridones were crystallized subjected for single-crystal X-ray crystallography to acquire their structural parameters. The different non-covalent interactions involved within the supramolecular systems were studied and validated using Hirshfeld surface plot analysis. N-H⋅⋅⋅O interactions between the lactam group dominate. Still, other non-covalent interactions such as C-H⋅⋅⋅N, C-H⋅⋅⋅O, C-H⋅⋅⋅C, N-H⋅⋅⋅N, C-H⋅⋅⋅π, and lone pair⋅⋅⋅π systems act as the driving force in facilitating the self-assembly of the dihydropyridone supramolecules. The synthesized compounds were analyzed by in vitro techniques using human lung adenocarcinoma (A549) to evaluate their cytotoxic activities. Ethyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-oxo-1,4,5,6- tetrahydropyridine-3-carboxylate has shown the highest cytotoxicity among all the synthesized compounds. Molecular recognition properties of the dihydropyridone compounds were also studied, employing molecular docking tools to gain insight into the binding mode inside the allosteric binding pocket of the Eg5 protein through non-covalent interactions.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Adenocarcinoma del Pulmón / Neoplasias Pulmonares Límite: Humans Idioma: En Revista: Chempluschem Año: 2023 Tipo del documento: Article País de afiliación: India Pais de publicación: Alemania
Texto completo
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Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Adenocarcinoma del Pulmón / Neoplasias Pulmonares Límite: Humans Idioma: En Revista: Chempluschem Año: 2023 Tipo del documento: Article País de afiliación: India Pais de publicación: Alemania