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.

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-H⋯N hydrogen bond, forming an S(6) ring motif. In the crystal, pairs of C-H⋯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 88.78 (13) and 82.26 (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.

SUBMITTER: Kansiz S 

PROVIDER: S-EPMC8183453 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature