Makale detayı · 2025
Crystal Structure, Hirshfeld Surface Analysis and Comparative Docking Study of 2-Amino-5-Oxo-4-Phenyl-5,6,7,8-Tetrahydro-4H-Chromene-3-Carbonitrile-1,4-Dioxane
Journal of Structural Chemistry
- Yıl
- 2025
- ISSN
0022-4766- Tür
- article
Veri kaynağı ayrımı
- YÖKSİS YÖKSİS makale kaydı
- OpenAlex OpenAlex zenginleştirmesi (özet, atıf, konular)
Özet
İngilizce (OpenAlex)
This study explores the synthesis, crystal structure, Hirshfeld surface analysis, and molecular docking of 2-amino-5-oxo-4-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile-1,4-dioxane, a biologically relevant chromene derivative. The compound was synthesized via a one-pot multicomponent reaction, and X-ray diffraction confirmed its structure. Hirshfeld analysis showed dominant H⋯H, C⋯H, and O⋯H interactions, indicating significant hydrogen bonding and Van der Waals forces. Molecular docking against CYP1A2, a key enzyme in drug metabolism, revealed a binding energy of –6.56 kcal/mol, surpassing reference drugs like anagrelide, caffeine, and ofloxacin. Strong hydrogen bonds and hydrophobic interactions suggest its potential as a CYP1A2 inhibitor, important for drug interactions and metabolism. These findings support its drug development potential, either as a therapeutic agent or a lead compound for designing more effective inhibitors.
Konular
- Synthesis and biological activity
- Synthesis of Organic Compounds
- Multicomponent Synthesis of Heterocycles
Birincil konu Synthesis and biological activity