Journal
MOLECULAR INFORMATICS
Volume 35, Issue 8-9, Pages 391-402Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/minf.201501040
Keywords
G-Quadruplexes; Docking; Oncogenic promoters; Polyphenols; Virtual screening
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Funding
- Italian Ministry of Education (Funding for Investments of Base Research) [FIRB-IDEAS RBID082ATK]
- POR Calabria FSE HEMMAS Fellowship
- UMG grant
- COST action [CA15135]
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Polyphenols are compounds ubiquitously expressed in plants and used for their multiple healthy effects in humans as anti-inflammatory, antimicrobial, antiviral, anticancer and immunomodulatory agents. Due to their ability to modulate the activity of multiple targets involved in carcinogenesis, polyphenols can be employed to inhibit the growth of cancer cells. Several studies reported their high affinity to different G-quadruplex DNA structures, including the oncogene promoters c-myc and bcl-2. In this work we applied a structure-based virtual screening approach in order to screen a database of polyphenolic derivatives and human metabolites against both c-myc and bcl-2 DNA G-quadruplex structures. A Delphinidine derivative was identified as the best dual candidate and, after molecular dynamics simulations, resulted able to well stabilize both receptors.
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