C(3)–H alkenylation of quinoxalin-2(1 H )-ones with Hantzsch esters and in silico studies
Abstract
screening of the synthesized molecules (3a-3e') to elucidate their potent biological activities. We have adopted standard computational protocols, including DFT calculations, ADMET analysis, pharmacophore mapping, and molecular docking with proteins, to study the optimized geometries of the synthesized ligands. Protein scaffolds associated with cancer, diabetes, inflammation, and antimicrobial activity were targeted to investigate the drug likeness. The method revealed that compounds 3h-3m, among the 31 molecules, show high potential as viable drugs. Specifically, 3l yielded the best docking result, and the MD simulation indicated that 3l has potential as a drug candidate.
Fields of Study & Subjects
Synthesis and Biological Evaluation
Catalytic C–H Functionalization Methods
Catalytic Cross-Coupling Reactions
Publication details
- Journal / source
- Organic & Biomolecular Chemistry
- Volume
- 24
- Issue
- 4
- Pages
- 921–933
- Publication date
- 1 January 2026
- Language
- EN