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

Abstract

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.