Crystal structure and molecular docking study of (E)-2-{[(E)-2-hydroxy-5-methylbenzylidene]-hydrazinylidene}-1,2-diphenylethan-1-one
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, cilt.77, ss.658-667, 2021 (ESCI, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 77
- Basım Tarihi: 2021
- Doi Numarası: 10.1107/s2056989021005442
- Dergi Adı: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
- Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
- Sayfa Sayıları: ss.658-667
- Anahtar Kelimeler: crystal structure, Schiff base, diphenylethan, molecular docking, COVID-19 main protease, POLYAZOMETHINES
- Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
- Ondokuz Mayıs Üniversitesi Adresli: Evet
Özet
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 molecular structure is stabilized by an O-H center dot center dot center dot N hydrogen bond, forming an S(6) ring motif. In the crystal, pairs of C-H center dot center dot center dot O hydrogen bonds link the molecules to form inversion dimers. Weak pi-pi stacking interactions along the a-axis direction provide additional stabilization of the crystal structure. The molecule is non-planar, the aromatic ring of the benzaldehyde residue being nearly perpendicular to the phenyl and 4-methylphenol rings with dihedral angles of 88.78 (13) and 82.26 (14)degrees, respectively. A molecular docking study between the title molecule 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.