How Divalent Cations Interact with the Internal Channel Site of Guanine Quadruplexes.

ABSTRACT: 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 nucl

SUBMITTER: Zaccaria F 

PROVIDER: S-EPMC9293024 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature