The covalent surface functionalization of carbon nanodots (CNDs) can facilitate the design and development of nanocarbon hybrids with photoswitching properties, which can be applied in a wide range of applications, including sensing, optoelectronics, and even bio-applications. This study underscores the potential utilization of these hybrids as photoresponsive materials, for potential application in optostimulation. In this study, we examine the characteristics of covalent azobenzene-functionalized CNDs, with a particular emphasis on the impact of meta and para connectivity and the additional introduction of a glycine spacer. The CND synthesis process comprises a bottom-up microwave condensation of ethylenediamine and citric acid. Amide coupling to azobenzenes is confirmed through NMR diffusion-ordered spectroscopy and diffusion decay analysis. A comprehensive investigation is conducted into the size and optical properties of the resulting hybrids. Moreover, time-dependent density functional theory computations are employed to understand absorption spectra and charge transfer events. Furthermore, advanced optical characterisation is utilised to examine energy/charge transfer between the constituents. Finally, the switching properties, fatigue resistance, and half-life of the hybrids are studied to evaluate their performance for prospective applications like in optostimulation.

• Publikační typ
• časopisecké články MeSH

Doxorubicin (DOX) is a widely used chemotherapeutic agent known for intercalating into DNA. However, the exact modes of DOX interactions with various DNA structures remain unclear. Using molecular dynamics (MD) simulations, we explored DOX interactions with DNA duplexes (dsDNA), G-quadruplex, and nucleosome. DOX predominantly stacks on terminal bases of dsDNA and occasionally binds into its minor groove. In the G-quadruplex, DOX stacks on planar tetrads but does not spontaneously intercalate into these structures. Potential of mean force calculations indicate that while intercalation is the most energetically favorable interaction mode for DOX in dsDNA, the process requires overcoming a significant energy barrier. In contrast, DOX spontaneously intercalates into bent nucleosomal DNA, due to the increased torsional stress. This preferential intercalation of DOX into regions with higher torsional stress provides new insights into its mechanism of action and underscores the importance of DNA tertiary and quaternary structures in therapies utilizing DNA intercalation.

• Klíčová slova
• DNA, G‐quadruplex, MD simulations, doxorubicin intercalation, intercalation, nucleosome,
• MeSH
• DNA * chemie   MeSH
• doxorubicin * chemie   MeSH
• G-kvadruplexy MeSH
• interkalátory chemie   MeSH
• konformace nukleové kyseliny MeSH
• nukleozomy * chemie   MeSH
• protinádorová antibiotika * chemie   MeSH
• simulace molekulární dynamiky * MeSH
• Publikační typ
• časopisecké články MeSH
• Názvy látek
• DNA * MeSH
• doxorubicin * MeSH
• interkalátory MeSH
• nukleozomy * MeSH
• protinádorová antibiotika * MeSH