Quantum chemical insight into molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-19 molecule 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide - dimer

Novel antiviral active molecule 2- [(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluoro- phenyl)acetamide has been synthesised and characterized by FT-IR and FT-Raman spectra. The equilibrium geometry, natural bond orbital calculations and vibrational assignments have been carried out using density fun...

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Detalles Bibliográficos
Autores principales: Mary, S.J. Jenepha, Siddique, Mohd Usman Mohd, Pradhan, Sayantan, Jayaprakash, Venkatesan, 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/PMC7419267/
https://www.ncbi.nlm.nih.gov/pubmed/32866803
http://dx.doi.org/10.1016/j.saa.2020.118825

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7419267/
https://www.ncbi.nlm.nih.gov/pubmed/32866803
http://dx.doi.org/10.1016/j.saa.2020.118825

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