Identification and Characterization
of New DNA G‑Quadruplex
Binders Selected by a Combination of Ligand and Structure-Based Virtual
Screening Approaches
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Abstract
Nowadays, it has been demonstrated that DNA G-quadruplex
arrangements
are involved in cellular aging and cancer, thus boosting the discovery
of selective binders for these DNA secondary structures. By taking
advantage of available structural and biological information on these
structures, we performed a high throughput in silico screening of
commercially available molecules databases by merging ligand- and
structure-based approaches by means of docking experiments. Compounds
selected by the virtual screening procedure were then tested for their
ability to interact with the human telomeric G-quadruplex folding
by circular dichroism, fluorescence spectroscopy, and photodynamic
techniques. Interestingly, our screening succeeded in retrieving a
new promising scaffold for G-quadruplex binders characterized by a
psoralen moiety