ArticleThe journal of physical chemistry letters2020
Enhanced Rigidity Changes Ultraviolet Absorption: Effect of a Merocyanine Binder on G-Quadruplex Photophysics.
Article in The journal of physical chemistry letters, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- 1,2,3-Triazole-linked DNA biosensors: molecular design to real-time applications.RSC advances · 2026Review
- Design of a light and CaProceedings of the National Academy of Sciences of the United States of America · 2025Article
- Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamics.Philosophical transactions. Series A, Mathematical, physical, and engineering sciences · 2022Article
- Identification of Thioflavin T Binding Modes to DNA: A Structure-Specific Molecular Probe for Lasing Applications.The journal of physical chemistry letters · 2021Article
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4 authors.
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Abstract
The urge to discover selective fluorescent binders to G-quadruplexes (G4s) for rapid diagnosis must be linked to understand the effect that those have on the DNA photophysics. Herein, we report on the electronic excited states of a bound merocyanine dye to c-Myc G4 using extensive multiscale quantum mechanics/molecular mechanics calculations. We find that the absorption spectra of c-Myc G4, both without and with the intercalated dye, are mainly composed of exciton states and mixed local/charge-transfer states. The presence of merocyanine hardly affects the energy range of the guanine absorption or the number of guanines excited. However, it triggers a substantial amount (16%) of detrimental pure charge-transfer states involving oxidized guanines. We identify the rigidity introduced by the probe in G4, reducing the overlap among guanines, as the one responsible for the changes in the exciton and charge-transfer states, ultimately leading to a redshift of the absorption maximum.
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