article · Russian Journal of General Chemistry
A new series of isatin-isoxazoline hybrid chemical compounds was prepared using 1,3-dipolar cycloaddition reactions between arylnitrile oxides and 1-(undec-10-en-1-yl)indoline-2,3-dione. The synthesis produced satisfactory yields across the series. Nuclear magnetic resonance spectroscopy was employed to identify the compounds, whilst the precise molecular structures of two distinct derivatives were confirmed using single-crystal X-ray diffraction. In addition to structural characterisation, the binding potential of the molecules was investigated computationally through molecular docking against cyclin-dependent kinase 2. Further in silico evaluations using SwissADME indicated favourable pharmacokinetic properties and drug-likeness for the entire series. All generated hybrids adhered to Lipinski's rule of five, alongside high predicted levels of gastrointestinal absorption and satisfactory bioavailability scores.
Identifying chemical entities that combine ease of synthesis with strong drug-like properties is critical for early pharmaceutical research. By confirming the precise structural arrangement of these hybrid molecules and predicting strong gastrointestinal absorption alongside compatibility with cyclin-dependent kinase 2, the findings provide a verified baseline of chemical candidates that fit standard parameters for oral drug design.
This research represents early-stage laboratory discovery. The synthesised hybrids and their synthetic routes could be relevant to pharmaceutical companies and medicinal chemistry teams seeking novel chemical scaffolds directed at cyclin-dependent kinase 2. Because the biological properties were evaluated computationally rather than experimentally, substantial in vitro screening, toxicity testing, and preclinical validation are required before any commercial pipeline or therapeutic application can be established.
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Abstract 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.
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DOI: 10.1134/s1070363226602206
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