Crystal structure and mol-ecular docking study of (E)-2-{[(E)-2-hy-droxy-5-methyl-benzyl-idene]hydrazinyl-idene}-1,2-di-phenyl-ethan-1-one.
Acta Crystallogr E Crystallogr Commun
; 77(Pt 6): 658-662, 2021 Jun 01.
Article
in English
| MEDLINE | ID: covidwho-1281918
ABSTRACT
The title compound, C22H18N2O2, is a Schiff base that exists in the phenol-imine tautomeric form and adopts an E configuration with respect to the C=N bond. The mol-ecular structure is stabilized by an O-Hâ¯N hydrogen bond, forming an S(6) ring motif. In the crystal, pairs of C-Hâ¯O hydrogen bonds link the mol-ecules to form inversion dimers. Weak π-π stacking inter-actions along the a-axis direction provide additional stabilization of the crystal structure. The mol-ecule is non-planar, the aromatic ring of the benzaldehyde residue being nearly perpendicular to the phenyl and 4-methyl-phenol rings with dihedral angles of 88.78â
(13) and 82.26â
(14)°, respectively. A mol-ecular docking study between the title mol-ecule and the COVID-19 main protease (PDB ID 6LU7) was performed, showing that it is a potential agent because of its affinity and ability to adhere to the active sites of the protein.
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Database:
MEDLINE
Language:
English
Journal:
Acta Crystallogr E Crystallogr Commun
Year:
2021
Document Type:
Article
Affiliation country:
S2056989021005442
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