Molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-2 molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide (Dimer) - quantum chemical approach

Prospective antiviral molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide has been probed using Fourier transform infrared (FTIR), FT-Raman and quantum chemical computations. The geometry equilibrium and natural bond orbital analysis have been carried out with densi...

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Detalles Bibliográficos
Autores principales: Jenepha Mary, S.J., Pradhan, Sayantan, James, C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Published by Elsevier B.V. 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7834302/
https://www.ncbi.nlm.nih.gov/pubmed/33503560
http://dx.doi.org/10.1016/j.saa.2020.119388

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7834302/
https://www.ncbi.nlm.nih.gov/pubmed/33503560
http://dx.doi.org/10.1016/j.saa.2020.119388

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