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Accessing Improbable Foldamer Shapes With Strained Macrocycles., Ko Urushibara, Yann Ferrand, Zhiwei Liu, Kosuke Katagiri, Masatoshi Kawahata, Estelle Morvan, Ryan D'Elia, Vojislava Pophristic, Aya Tanatani, Ivan Huc
Accessing Improbable Foldamer Shapes With Strained Macrocycles., Ko Urushibara, Yann Ferrand, Zhiwei Liu, Kosuke Katagiri, Masatoshi Kawahata, Estelle Morvan, Ryan D'Elia, Vojislava Pophristic, Aya Tanatani, Ivan Huc
Faculty Scholarship for the College of Science & Mathematics
The alkylation of some secondary amide functions with a dimethoxybenzyl (DMB) group in oligomers of 8-amino-2-quinolinecarboxylic acid destabilizes the otherwise favored helical conformations, and allows for cyclization to take place. A cyclic hexamer and a cyclic heptamer were produced in this manner. After DMB removal, X-ray crystallography and NMR show that the macrocycles adopt strained conformations that would be improbable in noncyclic species. The high helix folding propensity of the main chain is partly expressed in these conformations, but it remains frustrated by macrocyclization. Despite being homomeric, the macrocycles possess inequivalent monomer units. Experimental and computational studies highlight specific fluxional …
Binding Of Braco19 To A Telomeric G-Quadruplex Dna Probed By All-Atom Molecular Dynamics Simulations With Explicit Solvent., Babitha Machireddy, Holli-Joi Sullivan, Chun Wu
Binding Of Braco19 To A Telomeric G-Quadruplex Dna Probed By All-Atom Molecular Dynamics Simulations With Explicit Solvent., Babitha Machireddy, Holli-Joi Sullivan, Chun Wu
Faculty Scholarship for the College of Science & Mathematics
Although BRACO19 is a potent G-quadruplex binder, its potential for clinical usage is hindered by its low selectivity towards DNA G-quadruplex over duplex. High-resolution structures of BRACO19 in complex with neither single-stranded telomeric DNA G-quadruplexes nor B-DNA duplex are available. In this study, the binding pathway of BRACO19 was probed by 27.5 µs molecular dynamics binding simulations with a free ligand (BRACO19) to a DNA duplex and three different topological folds of the human telomeric DNA G-quadruplex (parallel, anti-parallel and hybrid). The most stable binding modes were identified as end stacking and groove binding for the DNA G-quadruplexes and duplex, …