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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...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2022
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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. |
format | Online Article Text |
id | pubmed-8739207 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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