Crystal structure, Hirshfeld surface analysis, DFT and mol­ecular docking investigation of 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 2-[2-(2-oxo-1,3-oxazolidin-3-yl)eth­oxy]quinoline-4-carboxyl­ate

Bouzian, Younos; Baydere, Cemile; Dege, Necmi; Ahabchane, Noureddine Hamou; Mague, Joel T.; Abudunia, Abdulmalik; Karrouchi, Khalid; Essassi, El Mokhtar

In the mol­ecular structure of the title compound, C(20)H(21)N(3)O(7), the quinoline ring system is slightly bent, with a dihedral angle between the phenyl and the pyridine rings of 3.47 (7)°. In the crystal, corrugated layers of mol­ecules extending along the ab plane are generated by C—H⋯O hydrogen bonds. The inter­molecular inter­actions were qu­anti­fied by Hirshfeld surface analysis and two-dimensional fingerprint plots. The most significant contributions to the crystal packing are from H⋯H (42.3%), H⋯O/O⋯H (34.5%) and H⋯C/ C⋯H (17.6%) contacts. Mol­ecular orbital calculations providing electron-density plots of the HOMO and LUMO as well as mol­ecular electrostatic potentials (MEP) were computed, both with the DFT/B3LYP/6–311 G++(d,p) basis set. A mol­ecular docking study between the title mol­ecule and the COVID-19 main protease (PDB ID: 6LU7) was performed, showing that it is a good agent because of its affinity and ability to adhere to the active sites of the protein.