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Crystal structure and mol­ecular docking study of diethyl 2,2′-({[(1E,1′E)-(hydrazine-1,2-diyl­idene)bis­(methanylyl­idene)]bis­(4,1-phenyl­ene)}bis­(­oxy))di­acetate

The title Schiff base, C(22)H(24)N(2)O(6), adopts an E configuration. The mol­ecule is planar, the mean planes of the phenyl ring system (r.m.s deviation = 0.0059 Å) forms a dihedral angle of 0.96 (4)° with the mean plane of the phenyl ring moiety (r.m.s deviation = 0.0076 Å). In the crystal, mol­ec...

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Autores principales: Daoui, Said, Kansiz, Sevgi, Aktas, Feyzi Alkim, Dege, Necmi, Saif, Eiad, Benchat, Noureddine, Karrouchi, Khalid
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8739207/
https://www.ncbi.nlm.nih.gov/pubmed/35079432
http://dx.doi.org/10.1107/S205698902101344X
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author Daoui, Said
Kansiz, Sevgi
Aktas, Feyzi Alkim
Dege, Necmi
Saif, Eiad
Benchat, Noureddine
Karrouchi, Khalid
author_facet Daoui, Said
Kansiz, Sevgi
Aktas, Feyzi Alkim
Dege, Necmi
Saif, Eiad
Benchat, Noureddine
Karrouchi, Khalid
author_sort Daoui, Said
collection PubMed
description The title Schiff base, C(22)H(24)N(2)O(6), adopts an E configuration. The mol­ecule is planar, the mean planes of the phenyl ring system (r.m.s deviation = 0.0059 Å) forms a dihedral angle of 0.96 (4)° with the mean plane of the phenyl ring moiety (r.m.s deviation = 0.0076 Å). In the crystal, mol­ecules are linked by weak inter­molecular C—H⋯O and C—H⋯N hydrogen bonds into chains extending along the c-axis and b-axis directions, respectively. A mol­ecular docking study between the title mol­ecule and 5-HT2C, which is a G protein receptor and ligand-gated ion channels found in nervous systems (PDB ID: 6BQH) was executed. The experiment shows that it is a good potential agent because of its affinity and ability to stick to the active sites of the receptor.
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spelling pubmed-87392072022-01-24 Crystal structure and mol­ecular docking study of diethyl 2,2′-({[(1E,1′E)-(hydrazine-1,2-diyl­idene)bis­(methanylyl­idene)]bis­(4,1-phenyl­ene)}bis­(­oxy))di­acetate Daoui, Said Kansiz, Sevgi Aktas, Feyzi Alkim Dege, Necmi Saif, Eiad Benchat, Noureddine Karrouchi, Khalid Acta Crystallogr E Crystallogr Commun Research Communications The title Schiff base, C(22)H(24)N(2)O(6), adopts an E configuration. The mol­ecule is planar, the mean planes of the phenyl ring system (r.m.s deviation = 0.0059 Å) forms a dihedral angle of 0.96 (4)° with the mean plane of the phenyl ring moiety (r.m.s deviation = 0.0076 Å). In the crystal, mol­ecules are linked by weak inter­molecular C—H⋯O and C—H⋯N hydrogen bonds into chains extending along the c-axis and b-axis directions, respectively. A mol­ecular docking study between the title mol­ecule and 5-HT2C, which is a G protein receptor and ligand-gated ion channels found in nervous systems (PDB ID: 6BQH) was executed. The experiment shows that it is a good potential agent because of its affinity and ability to stick to the active sites of the receptor. International Union of Crystallography 2022-01-01 /pmc/articles/PMC8739207/ /pubmed/35079432 http://dx.doi.org/10.1107/S205698902101344X Text en © Daoui et al. 2022 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Communications
Daoui, Said
Kansiz, Sevgi
Aktas, Feyzi Alkim
Dege, Necmi
Saif, Eiad
Benchat, Noureddine
Karrouchi, Khalid
Crystal structure and mol­ecular docking study of diethyl 2,2′-({[(1E,1′E)-(hydrazine-1,2-diyl­idene)bis­(methanylyl­idene)]bis­(4,1-phenyl­ene)}bis­(­oxy))di­acetate
title Crystal structure and mol­ecular docking study of diethyl 2,2′-({[(1E,1′E)-(hydrazine-1,2-diyl­idene)bis­(methanylyl­idene)]bis­(4,1-phenyl­ene)}bis­(­oxy))di­acetate
title_full Crystal structure and mol­ecular docking study of diethyl 2,2′-({[(1E,1′E)-(hydrazine-1,2-diyl­idene)bis­(methanylyl­idene)]bis­(4,1-phenyl­ene)}bis­(­oxy))di­acetate
title_fullStr Crystal structure and mol­ecular docking study of diethyl 2,2′-({[(1E,1′E)-(hydrazine-1,2-diyl­idene)bis­(methanylyl­idene)]bis­(4,1-phenyl­ene)}bis­(­oxy))di­acetate
title_full_unstemmed Crystal structure and mol­ecular docking study of diethyl 2,2′-({[(1E,1′E)-(hydrazine-1,2-diyl­idene)bis­(methanylyl­idene)]bis­(4,1-phenyl­ene)}bis­(­oxy))di­acetate
title_short Crystal structure and mol­ecular docking study of diethyl 2,2′-({[(1E,1′E)-(hydrazine-1,2-diyl­idene)bis­(methanylyl­idene)]bis­(4,1-phenyl­ene)}bis­(­oxy))di­acetate
title_sort crystal structure and mol­ecular docking study of diethyl 2,2′-({[(1e,1′e)-(hydrazine-1,2-diyl­idene)bis­(methanylyl­idene)]bis­(4,1-phenyl­ene)}bis­(­oxy))di­acetate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8739207/
https://www.ncbi.nlm.nih.gov/pubmed/35079432
http://dx.doi.org/10.1107/S205698902101344X
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