How Divalent Cations Interact with the Internal Channel Site of Guanine Quadruplexes
| Autor: | Stephanie C. C. van der Lubbe, Celine Nieuwland, Trevor A. Hamlin, Célia Fonseca Guerra, Francesco Zaccaria |
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| Přispěvatelé: | Theoretical Chemistry, AIMMS |
| Rok vydání: | 2021 |
| Předmět: |
chemistry.chemical_classification
Models Molecular Chemistry Cations Divalent DNA divalent cations energy decomposition analysis Atomic and Molecular Physics and Optics Divalent Monovalent Cations G-Quadruplexes Crystallography Front cover Metals density functional calculations Nucleic Acid Conformation Computer Simulation Environmental Pollutants Physical and Theoretical Chemistry Guanine-Quadruplexes guanine quadruplexes Density Functional Theory |
| Zdroj: | CHEMPHYSCHEM, 22(22), 2286-2296. WILEY-V C H VERLAG GMBH Zaccaria, F, van der Lubbe, S C C, Nieuwland, C, Hamlin, T A & Fonseca Guerra, C 2021, ' How Divalent Cations Interact with the Internal Channel Site of Guanine Quadruplexes ', ChemPhysChem, vol. 22, no. 22, pp. 2286-2296 . https://doi.org/10.1002/cphc.202100529 ChemPhysChem, 22(22), 2286-2296. Wiley-VCH Verlag |
| ISSN: | 1439-7641 1439-4235 |
| DOI: | 10.1002/cphc.202100529 |
| Popis: | The formation of guanine quadruplexes (GQ) in DNA is crucial in telomere homeostasis and regulation of gene expression. Pollution metals can interfere with these DNA superstructures upon coordination. In this work, we study the affinity of the internal GQ channel site towards alkaline earth metal (Mg2+, Ca2+, Sr2+, and Ba2+), and (post-)transition metal (Zn2+, Cd2+, Hg2+, and Pb2+) cations using density functional theory computations. We find that divalent cations generally bind to the GQ cavity with a higher affinity than conventional monovalent cations (e. g. K+). Importantly, we establish the nature of the cation-GQ interaction and highlight the relationship between ionic and nuclear charge, and the electrostatic and covalent interactions. The covalent interaction strength plays an important role in the cation affinity and can be traced back to the relative stabilization of cations’ unoccupied atomic orbitals. Overall, our findings contribute to a deeper understanding of how pollution metals could induce genomic instability. |
| Databáze: | OpenAIRE |
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