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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 |
Sumario: | 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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