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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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