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A Comparative Docking Strategy to Identify Polyphenolic Derivatives as Promising Antineoplastic Binders of G‐quadruplex DNA c‐myc and bcl‐2 Sequences
Author(s) -
Costa Giosuè,
Rocca Roberta,
Moraca Federica,
Talarico Carmine,
Romeo Isabella,
Ortuso Francesco,
Alcaro Stefano,
Artese Anna
Publication year - 2016
Publication title -
molecular informatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.481
H-Index - 68
eISSN - 1868-1751
pISSN - 1868-1743
DOI - 10.1002/minf.201501040
Subject(s) - polyphenol , g quadruplex , virtual screening , docking (animal) , carcinogenesis , dna , computational biology , chemistry , biology , biochemistry , combinatorial chemistry , drug discovery , gene , medicine , nursing , antioxidant
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.