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Abstract <p>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-4<i>H</i>-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&#xa0;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.</p>

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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

  • 期刊论文

  • 发表日期：

    2025年6月1日

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  • L. A. Abdulsamad,
  • M. Kazadağ Alpaslan,
  • E. B. Poyraz,
  • M. R. Albayati,
  • S. Salim Jasim,
  • N. Dege

摘要

Abstract

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.