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

Manar Ghyath Abd-Almutalib, N A Naser

Abstract read

In one paragraph

Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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0cells of the map it votes in

1citing papers in PubMed

–field-weighted citation impact

1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

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3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

Potent LeuBAT inhibitors designed in silico as next-generation duloxetine analogs for enhanced major depressive disorder treatment.Scientific reports · 2026
Article

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5 · Who and what money

Authors and funding

2 authors.

Manar Ghyath Abd-AlmutalibDepartment of Pharmacy Techniques, Kufa, Technical Institute, Al-Furat Al-Awsat Technical University, 31001, Kufa, Al-Najaf, Iraq. manar.alawi@atu.edu.iq.

N A NaserCollege of Pharmacy, Al-Mustaqbal University, 51001, Babylon, Hilla, Iraq. naser.abdulhasan.naser@uomus.edu.iq.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

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.

Indexed as

Azo CompoundsMolecular Docking SimulationNanocompositesBiopolymersDensity Functional TheoryAzo CompoundsBiopolymersAzo compoundDensity Functional Theory (DFT)GlycerolMolecular dockingNa-bentoniteNanocompositeNon-covalent interactionsPolycaprolactone (PCL)Transmission Electron Microscopy (TEM)X-ray Diffraction (XRD)

Identifiers

PMID41193856

DOI10.1038/s41598-025-96866-y

PMCPMC12589532

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.