Kansiz Sevgi, Tatlidil Digdem, Dege Necmi, Aktas Feyzi Alkim, Al-Asbahy Samir Osman Mohammed, Alaman Agar Aysen
Samsun University, Faculty of Engineering, Department of Fundamental Sciences, 55420, Samsun, Turkey.
Ondokuz Mayıs University, Faculty of Arts and Sciences, Department of Chemistry, 55139, Samsun, Turkey.
Acta Crystallogr E Crystallogr Commun. 2021 May 28;77(Pt 6):658-662. doi: 10.1107/S2056989021005442. eCollection 2021 Jun 1.
The title compound, CHNO, is a Schiff base that exists in the phenol-imine tautomeric form and adopts an configuration with respect to the C=N bond. The mol-ecular structure is stabilized by an O-H⋯N hydrogen bond, forming an (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 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.
标题化合物CHNO是一种席夫碱，以酚亚胺互变异构形式存在，相对于C=N键采取一种构型。分子结构通过O-H⋯N氢键得以稳定，形成一个(6)环 motif。在晶体中，成对的C-H⋯O氢键将分子连接形成反演二聚体。沿轴方向的弱π-π堆积相互作用为晶体结构提供了额外的稳定性。分子是非平面的，苯甲醛残基的芳香环与苯基和4-甲基苯酚环几乎垂直，二面角分别为88.78 (13)°和82.26 (14)°。对标题分子与新冠病毒主要蛋白酶（PDB ID：6LU7）进行了分子对接研究，结果表明由于其对蛋白质活性位点的亲和力和粘附能力，它是一种潜在的药物。
