Crystal Structure, Hirshfeld Surface Analysis and Comparative Docking Study of 2-Amino

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 & ctdot;H, C & ctdot;H, and O & ctdot;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.