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 #MMPMID34164147
Kansiz S; Tatlidil D; Dege N; Aktas FA; Al-Asbahy SOM; Alaman Agar A
Acta Crystallogr E Crystallogr Commun 2021[Jun]; 77 (Pt 6): 658-662 PMID34164147show ga
The title compound, C(22)H(18)N(2)O(2), 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-Hcdots, three dots, centeredN hydrogen bond, forming an S(6) ring motif. In the crystal, pairs of C-Hcdots, three dots, centeredO hydrogen bonds link the mol-ecules to form inversion dimers. Weak pi-pi 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) degrees , 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.