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In Silico Identification of Piperidinyl-amine Derivatives as Novel Dual Binders of Oncogene c-myc/c-Kit G-quadruplexes.


ABSTRACT: In the last years, it has been shown that the DNA secondary structure known as G-quadruplex is also involved in the regulation of oncogenes transcription, such as c-myc, c-Kit, KRAS, Bcl-2, VEGF, and PDGF. DNA G-quadruplexes, formed in the promoter region of these proto-oncogenes, are considered alternative anticancer targets since their stabilization causes a reduction of the related oncoprotein overexpression. In this study, a structure-based virtual screening toward the experimental DNA G-quadruplex structures of c-myc and c-Kit was performed by using Glide for the docking analysis of a commercial library of approximately 693?000 compounds. The best hits were submitted to thermodynamic and biophysical studies, highlighting the effective stabilization of both G-quadruplex oncogene promoter structures for three N-(4-piperidinylmethyl)amine derivatives, thus proposed as a new class of dual G-quadruplex binders.

SUBMITTER: Rocca R 

PROVIDER: S-EPMC6088347 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature

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<i>In Silico</i> Identification of Piperidinyl-amine Derivatives as Novel Dual Binders of Oncogene c-myc/c-Kit G-quadruplexes.

Rocca Roberta R   Moraca Federica F   Costa Giosuè G   Talarico Carmine C   Ortuso Francesco F   Da Ros Silvia S   Nicoletto Giulia G   Sissi Claudia C   Alcaro Stefano S   Artese Anna A  

ACS medicinal chemistry letters 20180710 8


In the last years, it has been shown that the DNA secondary structure known as G-quadruplex is also involved in the regulation of oncogenes transcription, such as <i>c-myc</i>, <i>c-Kit</i>, <i>KRAS</i>, <i>Bcl-2</i>, <i>VEGF</i>, and <i>PDGF</i>. DNA G-quadruplexes, formed in the promoter region of these proto-oncogenes, are considered alternative anticancer targets since their stabilization causes a reduction of the related oncoprotein overexpression. In this study, a structure-based virtual s  ...[more]

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