ArticleJournal of molecular modeling2026
Transition-metal functionalization of carbon nanotubes enables dual-mode transport and rapid aqueous release of 2-mercaptopyridine: A first-principles study.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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.
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.
Who cites it
0 citing papers in PubMed.
No citing paper in PubMed yet.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextTargeted delivery of the chemotherapeutic 2-mercaptopyridine (2-MP) requires robust carriers to mitigate rapid systemic degradation. Because pristine carbon nanotubes (CNTs) exhibit weak drug retention, this study investigates transition-metal-doped (Co, Sc, Ru, V) CNTs as dual-action nanocarriers and electrochemical sensors. While pristine CNTs display weak physisorption with adsorption energy
methodsComputational investigations were performed using Gaussian 09. Geometry optimizations, vibrational frequency analyses, and single-point energy calculations were executed via density functional theory (DFT) utilizing the M06-2X hybrid meta-GGA functional to account for non-covalent dispersion interactions. A mixed basis set approach was applied with 6-311G(d,p) for non-metal atoms and the LanL2DZ effective core potential for transition metals. Aqueous physiological environments were simulated using the polarizable continuum model (PCM). The physical nature of host-guest interactions was characterized through advanced topological population analyses, specifically utilizing the quantum theory of atoms in molecules (QTAIM), reduced density gradient (RDG), and electron localization function (ELF) embedded in Multiwfn 3.8.
Indexed as
Identifiers
42709248What OpenQuestion holds
Registered trials
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.