Retracted: Molecular insight into the selective binding between human telomere G‐quadruplex and a negatively charged stabilizer

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 3,4ʹ,4ʹʹ,4ʹʹʹ‐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.