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Updated: Nov 1, 2025
Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Crystal structure and mol-ecular docking study of
Sevgi Kansiz1, Digdem Tatlidil2, Necmi Dege3
1Samsun University, Faculty of Engineering, Department of Fundamental Sciences, 55420, Samsun, Turkey.
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.
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