Please use this identifier to cite or link to this item: http://elar.urfu.ru/handle/10995/111229
Title: α-Aminophosphonates 4-XC6H4–NH–CH(4-BrC6H4)–P(O)(OiPr)2 (X = H, Br, MeO): Crystal Structures, Hirshfeld Surface Analysis, Computational Studies and in Silico Molecular Docking with the SARS-CoV-2 Proteins
Authors: Alkhimova, L. E.
Babashkina, M. G.
Safin, D. A.
Issue Date: 2021
Publisher: Elsevier Ltd
Elsevier BV
Citation: Alkhimova L. E. α-Aminophosphonates 4-XC6H4–NH–CH(4-BrC6H4)–P(O)(OiPr)2 (X = H, Br, MeO): Crystal Structures, Hirshfeld Surface Analysis, Computational Studies and in Silico Molecular Docking with the SARS-CoV-2 Proteins / L. E. Alkhimova, M. G. Babashkina, D. A. Safin // Tetrahedron. — 2021. — Vol. 97. — 132376.
Abstract: We report structural and computational studies of three α-aminophosphonates 4-XC6H4–NH–CH(4-BrC6H4)–P(O)(OiPr)2, namely diisopropyl((4-bromophenyl)(phenylamino)methyl)phosphonate (X = H, 1), diisopropyl((4-bromophenyl)((4-bromophenyl)amino)methyl)phosphonate (X = Br, 2) and diisopropyl((4-bromophenyl)((4-methoxyphenyl)amino)methyl)phosphonate (X = MeO, 3). The structures of 1–3 were fully confirmed by means of the 31P{1H} and 1H NMR spectroscopy. Crystal structures of 2 and 3 are isostructural and each contain two independent molecules in the asymmetric unit cell. Energy frameworks have been calculated to analyze the overall crystal packing of 1–3. The DFT calculations were performed to verify the structures of 1–3 as well as their electronic and optical properties. Molecular docking was applied to examine the influence of both the (S)- and (R)-enantiomers of 1–3 on a series of the SARS-CoV-2 proteins. © 2021 Elsevier Ltd.
Keywords: AMINOPHOSPHONATE
COMPUTATIONAL STUDIES
CRYSTAL STRUCTURE
DFT
HIRSHFELD SURFACE ANALYSIS
MOLECULAR DOCKING
ARTICLE
CALCULATION
COMPUTER MODEL
CRYSTAL STRUCTURE
ENANTIOMER
MOLECULAR DOCKING
NONHUMAN
PROTON NUCLEAR MAGNETIC RESONANCE
SEVERE ACUTE RESPIRATORY SYNDROME CORONAVIRUS 2
SURFACE PROPERTY
URI: http://elar.urfu.ru/handle/10995/111229
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85113732595
WOS ID: 000696951700003
PURE ID: 23689069
ISSN: 0040-4020
DOI: 10.1016/j.tet.2021.132376
Appears in Collections:Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC

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