Evidence map›Paper›PMID 42771089›Full record

ArticleJournal of computer-aided molecular design2026

Quantum-mechanical insights into sodium alginate gelation and AI-driven discovery of synthetic biomimetic analogs.

K P Safna Hussan, S Sooraj Kumar, Jibin K Varghese, Rio Kita, Naoki Shinyashiki

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In one paragraph

Article in Journal of computer-aided molecular design, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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0cells of the map it votes in
0citing papers in PubMed
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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

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

0 citing papers in PubMed.

No citing paper in PubMed yet.

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

5 authors.

K P Safna HussanMicro/Nano Technology Center, Tokai University, Hiratsuka-shi, Kanagawa, 259-1292, Japan. yfm4476@tokai.ac.jp.
S Sooraj KumarAyurgreen Scientifica Research Institute, Ayurgreen Campus, Edapal, Malappuram, Kerala, 679 582, India.
Jibin K VargheseDepartment of Chemistry, SH College, Thevara, Kochi, Kerala, 682013, India.
Rio KitaMicro/Nano Technology Center, Tokai University, Hiratsuka-shi, Kanagawa, 259-1292, Japan.
Naoki ShinyashikiMicro/Nano Technology Center, Tokai University, Hiratsuka-shi, Kanagawa, 259-1292, Japan.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The functional versatility of sodium alginate (SA) in biomedical engineering is fundamentally governed by its sequence-dependent interaction with metal ions; however, the molecular mechanisms underlying these interactions remain incompletely understood. Herein, we establish a comprehensive molecular-level framework for SA and its synthetic biomimetic analogs by integrating density functional theory (DFT), artificial intelligence (AI)-assisted molecular design, molecular docking, molecular dynamics (MD) simulation, and MM-PBSA free energy analysis. Quantum chemical calculations revealed that β-D-mannuronic acid is slightly more stable than α-L-guluronic acid, while progressive polymerization and Na⁺ coordination significantly enhanced structural stability and reduced the HOMO-LUMO gap from 10.75 to 10.96 eV in monomers to 8.15 eV in SA, accompanied by increased softness (0.123 eV

Indexed as

AlginatesBiomimetic MaterialsDensity Functional TheoryGelsHexuronic AcidsMolecular Docking SimulationMolecular Dynamics SimulationQuantum TheoryThermodynamicsAlginatesGelsguluronic acidHexuronic Acidsmannuronic acidADME predictionAI-assisted molecular designDensity functional theoryMolecular dockingSodium alginateVEGFWound healing biomaterials

Identifiers

PMID42771089
PMCPMC13597634

What OpenQuestion holds

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Registered trials

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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.