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• W2571150331 endingPage "177" @default.
• W2571150331 startingPage "168" @default.
• W2571150331 abstract "Human telomeres undertake the structure of intra-molecular parallel G-quadruplex in the presence of K+ in eukaryotic cell. Stabilization of the telomere G-quadruplex represents a potential strategy to prevent telomere lengthening by telomerase in cancer therapy. Current work demonstrates that the binding of central K+ with the parallel G-quadruplex is a coordinated water directed step-wise process. The K+ above the top G-tetrad is prone to leak into environment and the 5′-adenine quickly flips over the top G-tetrad, leading to the bottom gate of G-tetrads as the only viable pathway of K+ binding. Present molecular dynamics studies on the two most potent stabilizers RHPS4 and BRACO-19 reveal that the central K+ has little influence on the binding conformations of the bound stabilizers. But without the central K+, either RHPS4 or BRACO-19 cannot stabilize the structure of G-quadruplex. The binding strength of stabilizers evaluated by the MM-PBSA method follows the order of BRACO-19> RHPS4, which agrees with the experimental results. The difference in binding affinities between RHPS4 and BRACO-19 is probably related to the ability to form intramolecular hydrogen bonds and favorable van del Waals interactions with G-quadruplex. In the models that have one central K+ located at the upper/lower binding site, the corresponding top/bottom stacked stabilizers show more favorable binding affinities, indicating the apparent promoting effect of central K+ on the stabilizer binding. Our findings provide further insights into the regulatory effect of K+ on the G-quadruplex targeted binding, which is meaningful to the development of G-quadruplex stabilizers." @default.
• W2571150331 created "2017-01-13" @default.
• W2571150331 creator A5066286401 @default.
• W2571150331 creator A5069796893 @default.
• W2571150331 date "2017-03-01" @default.
• W2571150331 modified "2023-10-18" @default.
• W2571150331 title "Effects of the central potassium ions on the G-quadruplex and stabilizer binding" @default.
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• W2571150331 doi "https://doi.org/10.1016/j.jmgm.2017.01.006" @default.
• W2571150331 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28092835" @default.
• W2571150331 hasPublicationYear "2017" @default.
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