Identification and characterization of new DNA G-quadruplex binders selected by a combination of ligand and structure based virtual screening approaches. Alcaro, S., Musetti, C., Distinto, S., Casatti, M., Zagotto, G., Artese, A., Parrotta, L., Moraca, F., Costa, G., Ortuso, F., Maccioni, E., & Sissi, C. Journal of medicinal chemistry, January, 2013. ![Identification and characterization of new DNA G-quadruplex binders selected by a combination of ligand and structure based virtual screening approaches. [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper doi abstract bibtex 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. 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 strucure-based approaches followed by 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.
@article{Alcaro2013,
title = {Identification and characterization of new {DNA} {G}-quadruplex binders selected by a combination of ligand and structure based virtual screening approaches.},
issn = {1520-4804},
url = {http://www.ncbi.nlm.nih.gov/pubmed/23294188},
doi = {10.1021/jm3013486},
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. 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 strucure-based approaches followed by 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.},
journal = {Journal of medicinal chemistry},
author = {Alcaro, Stefano and Musetti, Caterina and Distinto, Simona and Casatti, Margherita and Zagotto, Giuseppe and Artese, Anna and Parrotta, Lucia and Moraca, Federica and Costa, Giosue and Ortuso, Francesco and Maccioni, Elias and Sissi, Claudia},
month = jan,
year = {2013},
pmid = {23294188},
keywords = {\#nosource},
}
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