Computational and molecular docking analysis of a novel azo compound and its nanocomposite biopolymer synthesized via a single-pot method

The synthesis of an azo molecule from phenol and dapsone was investigated using density functional theory (DFT) and infrared spectroscopy. The electronic structure and molecular interactions of the 4-((4-((4-aminophenyl)sulfonyl)phenyl)diazenyl) phenol (AZO) compound were analyzed at the B3LYP/6-311G(d,p) level. Pharmacokinetic properties were predicted using Swiss ADME, and molecular docking revealed π-alkyl and hydrophobic interactions with the 3H7O protein. Structural analysis via XRD and TEM confirmed the successful intercalation of AZO into Na-BNT, contributing to improved dispersion within the PCL/cornstarch matrix. The resulting nanocomposite demonstrated enhanced thermal stability and mechanical performance, highlighting its potential for biodegradable packaging and advanced material applications.