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Mary, S.J. Jenepha, Siddique, Mohd Usman Mohd, Pradhan, Sayantan, Jayaprakash, Venkatesan, James, C. (2021) 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. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 244. 118825 doi:10.1016/j.saa.2020.118825

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Reference TypeJournal (article/letter/editorial)
TitleQuantum 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
JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
AuthorsMary, S.J. JenephaAuthor
Siddique, Mohd Usman MohdAuthor
Pradhan, SayantanAuthor
Jayaprakash, VenkatesanAuthor
James, C.Author
Year2021 (January)Volume244
PublisherElsevier BV
DOIdoi:10.1016/j.saa.2020.118825Search in ResearchGate
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Mindat Ref. ID16402597Long-form Identifiermindat:1:5:16402597:4
GUID0
Full ReferenceMary, S.J. Jenepha, Siddique, Mohd Usman Mohd, Pradhan, Sayantan, Jayaprakash, Venkatesan, James, C. (2021) 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. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 244. 118825 doi:10.1016/j.saa.2020.118825
Plain TextMary, S.J. Jenepha, Siddique, Mohd Usman Mohd, Pradhan, Sayantan, Jayaprakash, Venkatesan, James, C. (2021) 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. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 244. 118825 doi:10.1016/j.saa.2020.118825
In(2021) Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Vol. 244. Elsevier BV

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Jenepha Mary, S.J., Pradhan, Sayantan, James, C. (2021) 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. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 251. 119388 doi:10.1016/j.saa.2020.119388
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