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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.
Jenepha Mary SJ, Pradhan S, James C. Jenepha Mary SJ, et al. Among authors: pradhan s. Spectrochim Acta A Mol Biomol Spectrosc. 2021 Apr 15;251:119388. doi: 10.1016/j.saa.2020.119388. Epub 2020 Dec 29. Spectrochim Acta A Mol Biomol Spectrosc. 2021. PMID: 33503560 Free PMC article.
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.
Mary SJJ, Siddique MUM, Pradhan S, Jayaprakash V, James C. Mary SJJ, et al. Among authors: pradhan s. Spectrochim Acta A Mol Biomol Spectrosc. 2021 Jan 5;244:118825. doi: 10.1016/j.saa.2020.118825. Epub 2020 Aug 12. Spectrochim Acta A Mol Biomol Spectrosc. 2021. PMID: 32866803 Free PMC article.
1,998 results