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Back Cover: Hit Identification of a Novel Dual Binder for h‐telo/c‐myc G‐Quadruplex by a Combination of Pharmacophore Structure‐Based Virtual Screening and Docking Refinement (ChemMedChem 16/2016)
Author(s) -
Rocca Roberta,
Costa Giosuè,
Artese Anna,
Parrotta Lucia,
Ortuso Francesco,
Maccioni Elias,
Pinato Odra,
Greco Maria Laura,
Sissi Claudia,
Alcaro Stefano,
Distinto Simona,
Moraca Federica
Publication year - 2016
Publication title -
chemmedchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.201600393
Subject(s) - pharmacophore , virtual screening , in silico , computational biology , docking (animal) , circular dichroism , g quadruplex , chemistry , combinatorial chemistry , workflow , stereochemistry , computer science , biology , biochemistry , dna , medicine , database , gene , nursing
The back cover picture shows a high‐throughput in silico screening of commercial libraries from several different vendors by means of a combined structure‐based pharmacophore model approach followed by docking simulations. The compounds selected by the virtual screening procedure were then tested for their ability to interact with human telomeric G‐quadruplex folding by circular dichroism, fluorescence spectroscopy, and fluorescence intercalator displacement. Our workflow was successful in retrieving a novel promising ligand, characterized by a peculiar chemical scaffold, able to well stabilize both human telomeric and c‐myc promoter G4 structures. More information can be found in the Full Paper by Giosuè Costa et al. on page 1721 in Issue 16, 2016 (DOI: 10.1002/cmdc.201600053).