Tailoring the properties of quadruplex nucleobases for biological and nanomaterial applications‡
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Yevgen P. Yurenko
Guanine DNA quadruplexes are interesting and important biological objects because they represent potential targets for regulatory drugs. Their use as building blocks for biomaterial applications is also being investigated. This contribution reports the in silico design of artificial building blocks derived from xanthine. Methods of quantum chemistry were used to evaluate the properties of xanthine structures relative to those containing guanine, the natural reference used. Tailoring the xanthine core showed that the base stacking and the ion coordination were significantly enhanced in the designed systems, while the ion-transport properties were not affected. Our study suggests that the 9-deaza-8-haloxanthine bases (where the halogen is fluorine or chlorine) are highly promising candidates for the development of artificial quadruplexes and quadruplex-active ligands.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.









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