Evidence map›Paper›PMID 27703148›Full record

ArticleNature communications2016

The origin of efficient triplet state population in sulfur-substituted nucleobases.

Sebastian Mai, Marvin Pollum, Lara Martínez-Fernández, Nicholas Dunn, Philipp Marquetand, Inés Corral, Carlos E Crespo-Hernández, Leticia González

Abstract read
In one paragraph

Article in Nature communications, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 48 papers.

0numbers the graph read from it
0cells of the map it votes in
48citing 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

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

48 citing papers in PubMed.

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  9. Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics.The journal of physical chemistry. A · 2025
    Review
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  17. Unexpected longer TPhysical chemistry chemical physics : PCCP · 2024
    Article
  18. Article
  19. Article
  20. Thieno[3,4-Chemical science · 2023
    Article
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

8 authors.

Sebastian MaiInstitute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, Vienna 1090, Austria.
Marvin PollumCenter for Chemical Dynamics and Department of Chemistry, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, Ohio 44106, USA.
Lara Martínez-FernándezUniversidad Autónoma de Madrid, Departamento de Química, Cantoblanco, Madrid 28049, Spain.
Nicholas DunnCenter for Chemical Dynamics and Department of Chemistry, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, Ohio 44106, USA.
Philipp MarquetandInstitute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, Vienna 1090, Austria.ORCID http://orcid.org/0000-0002-8711-1533
Inés CorralUniversidad Autónoma de Madrid, Departamento de Química, Cantoblanco, Madrid 28049, Spain.
Carlos E Crespo-HernándezCenter for Chemical Dynamics and Department of Chemistry, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, Ohio 44106, USA.
Leticia GonzálezInstitute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, Vienna 1090, Austria.

Funding

Austrian Science Fund FWF P 25827
6 · The paper itself

Abstract

Elucidating the photophysical mechanisms in sulfur-substituted nucleobases (thiobases) is essential for designing prospective drugs for photo- and chemotherapeutic applications. Although it has long been established that the phototherapeutic activity of thiobases is intimately linked to efficient intersystem crossing into reactive triplet states, the molecular factors underlying this efficiency are poorly understood. Herein we combine femtosecond transient absorption experiments with quantum chemistry and nonadiabatic dynamics simulations to investigate 2-thiocytosine as a necessary step to unravel the electronic and structural elements that lead to ultrafast and near-unity triplet-state population in thiobases in general. We show that different parts of the potential energy surfaces are stabilized to different extents via thionation, quenching the intrinsic photostability of canonical DNA and RNA nucleobases. These findings satisfactorily explain why thiobases exhibit the fastest intersystem crossing lifetimes measured to date among bio-organic molecules and have near-unity triplet yields, whereas the triplet yields of canonical nucleobases are nearly zero.

Indexed as

Antineoplastic AgentsCytosineDNADrug DesignHydrogen-Ion ConcentrationMolecular Dynamics SimulationPhotochemotherapyPhototherapyQuantum TheoryRNASinglet OxygenSpectrophotometrySulfurThermodynamicsThymine2-thiocytosineAntineoplastic AgentsCytosineDNARNASinglet OxygenSulfurThymine

Identifiers

PMID27703148
PMCPMC5059480

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.