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

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Daoui S., Kansiz S., Aktas F. A., DEGE N., Saif E., Benchat N., ...More

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.78, pp.88-97, 2022 (ESCI) identifier identifier identifier


The title Schiff base, C22H24N2O6, adopts an E configuration. The molecule is planar, the mean planes of the phenyl ring system (r.m.s deviation = 0.0059 angstrom) forms a dihedral angle of 0.96 (4)degrees with the mean plane of the phenyl ring moiety (r.m.s deviation = 0.0076 angstrom). In the crystal, molecules are linked by weak intermolecular C-H center dot center dot center dot O and C-H center dot center dot center dot 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.