Binding properties of a molecular “light switch” ruthenium(II) polypyridyl complex toward double- and triple-helical forms of RNA

Wang, Hui; Liu, Xiaohua; Tan, Lifeng

doi:10.1016/j.ijbiomac.2023.124710

International Journal of Biological Macromolecules

2023

DOI: 10.1016/j.ijbiomac.2023.124710

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Binding properties of a molecular “light switch” ruthenium(II) polypyridyl complex toward double- and triple-helical forms of RNA

Hui Wang

Xiaohua Liu

Lifeng Tan

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2024

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Photophysics and Excited State Reactions of [Ru(bpy)₂dppn]²⁺: A Computational Study

Bozzi,

Rocha

2024

Chemistry An Asian Journal

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In this work, we used DFT and TD‐DFT in the investigation of the structural parameters and photophysics of the complex [Ru(bpy)2dppn]2+ (dppn = benzo[i]‐dipyrido[3,2‐ a:2’,3’‐c]phenazine) in water, and its suitability as a photosensitizer (PS) in photodynamic therapy (PDT). For that, the thermodynamics of electron transfer (ET) and energy transfer (ENT) reactions in the excited state with molecular oxygen and guanosine‐5’‐monophosphate (GMP) were investigated. The overall intersystem crossing (ISC) rate constant was approximately 1012 s‐1, indicating that this process is highly favorable, and the triplet excited states are populated. The triplet excited states are known to lead to photoreactions between the PS and species of the medium or directly with nucleobases. Here, we show that the Rudppn complex can react favorably to oxidize the GMP and generate singlet oxygen. Furthermore, this complex can also act as an intercalator between DNA base pairs and undergo dual‐channel reactions. It has been proposed that the T2 excited state is responsible for oxidizing the GMP, but we show that T1 is thermodynamically capable of undergoing the same reaction. In this sense, docking simulations were carried out to investigate further the interactions of the Rudppn complex with a DNA fragment.

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Photophysics and Excited State Reactions of [Ru(bpy)₂dppn]²⁺: A Computational Study

Bozzi,

Rocha

2024

Chemistry An Asian Journal

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Binding properties of a molecular “light switch” ruthenium(II) polypyridyl complex toward double- and triple-helical forms of RNA

Cited by 1 publication

References 67 publications

Photophysics and Excited State Reactions of [Ru(bpy)₂dppn]²⁺: A Computational Study

Photophysics and Excited State Reactions of [Ru(bpy)₂dppn]²⁺: A Computational Study

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Binding properties of a molecular “light switch” ruthenium(II) polypyridyl complex toward double- and triple-helical forms of RNA

Cited by 1 publication

References 67 publications

Photophysics and Excited State Reactions of [Ru(bpy)2dppn]2+: A Computational Study

Photophysics and Excited State Reactions of [Ru(bpy)2dppn]2+: A Computational Study

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Product

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Photophysics and Excited State Reactions of [Ru(bpy)₂dppn]²⁺: A Computational Study

Photophysics and Excited State Reactions of [Ru(bpy)₂dppn]²⁺: A Computational Study