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• W2997642736 abstract "The single-strand human telomere overhang forms intramolecular high-order structures named G-quadruplex (G4) under physiological conditions. Telomere G4 stabilization prevents telomere lengthening by telomerase in cancer cells representing a promising strategy in cancer therapy. Using molecular docking and molecular dynamics (MD) simulations, specific binding of the anionic phthalocyanine 3,4',4'',4'''-tetrasulfonic acid (APC) to the human hybrid (3 + 1) G4s was investigated at the atomic level. We found that APC preferred the end-stacking binding with the telomere hybrid type II (hybrid-II) G4 as compared to the groove binding with the hybrid type I (hybrid-I) G4 remarkable stabilizing effect and more favourable binding free energies. Analysis of non-covalent interaction and decomposition of the binding free energy revealed that van der Waals interaction played a leading role in the binding of APC and telomere hybrid G4s. These findings provide evidence for the first time to shed light on the designs of selective telomere G4 stabilizers." @default.
• W2997642736 created "2020-01-10" @default.
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• W2997642736 date "2020-01-24" @default.
• W2997642736 modified "2023-09-25" @default.
• W2997642736 title "<i>Retracted</i> : Molecular insight into the selective binding between human telomere G‐quadruplex and a negatively charged stabilizer" @default.
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• W2997642736 doi "https://doi.org/10.1111/1440-1681.13249" @default.
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• W2997642736 hasPublicationYear "2020" @default.
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