Synthesis, Crystal Structures, DFT Calculations, Molecular Docking Studies Against Cyclin-Dependent Kinase and Molecular Dynamic Simulations of Novel Isatin–Isoxazoline Hybrids

A new series of isatin–isoxazoline hybrids was prepared through 1,3-dipolar cycloaddition reactions involving arylnitrile oxides and 1-(undec-10-en-1-yl)indoline-2,3-dione. The synthesized compounds were obtained in satisfactory yields and characterized by nuclear magnetic resonance spectroscopy, while the molecular structures of two isatin–isoxazoline derivatives were unambiguously established by single-crystal X-ray diffraction. The potential of molecular docking against cyclin-dependent kinase 2 (CDK2; PDB ID: 7RWF) was studied. In addition, SwissADME predictions suggested favorable drug-likeness and pharmacokinetic properties for all compounds, including compliance with Lipinski’s rule of five, high predicted gastrointestinal absorption, and satisfactory bioavailability scores.