Work

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

Year: 2025

Type: article

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.

Source: Scientific Reports

DOI: 10.1038/s41598-025-96866-y

Authors: Manar Ghyath Abd-Almutalib, N. A. Naser

Institutions: Al-Furat Al-Awsat Technical University, Al-Mustaqbal University, University of Kufa

Language: English

Topic: Nanocomposite Films for Food Packaging

Subfield: Biomaterials

Field: Materials Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,690

OpenAlex ID: W4415918809