scholarly journals Affinity-Selected Bicyclic Peptide G-Quadruplex Ligands Mimic a Protein-like Binding Mechanism

2020 ◽  
Vol 142 (18) ◽  
pp. 8367-8373 ◽  
Author(s):  
Kim C. Liu ◽  
Konstantin Röder ◽  
Clemens Mayer ◽  
Santosh Adhikari ◽  
David J. Wales ◽  
...  
Keyword(s):  
Binding Mechanism ◽  
G Quadruplex ◽  
Peptide G

To probe the binding pathway of a selective compound (D089-0563) to c-MYC Pu24 G-quadruplex using free ligand binding simulations and Markov state model analysis

2020 ◽  
Vol 22 (39) ◽  
pp. 22567-22583
Author(s):  
Brian Chen ◽  
Griffin Fountain ◽  
Holli-Joi Sullivan ◽  
Nicholas Paradis ◽  
Chun Wu
Keyword(s):  
Ligand Binding ◽  
Promoter Region ◽  
Free Ligand ◽  
State Model ◽  
Binding Mechanism ◽  
Myc Oncogene ◽  
Markov State Model ◽  
Markov State ◽  
Anti Cancer ◽  
G Quadruplex

D089-0563 is a highly promising anti-cancer compound that selectively binds the transcription-silencing G-quadruplex element (Pu27) at the promoter region of the human c-MYC oncogene; however, its binding mechanism remains elusive.

Study of the binding mechanism between aptamer GO18-T-d and gonyautoxin 1/4 by molecular simulation

2016 ◽  
Vol 18 (34) ◽  
pp. 23458-23461 ◽  
Author(s):  
Shunxiang Gao ◽  
Bo Hu ◽  
Xin Zheng ◽  
Dejing Liu ◽  
Mingjuan Sun ◽  
...  
Keyword(s):  
Small Molecules ◽  
Molecular Simulation ◽  
Molecular Diagnostics ◽  
Complex Structures ◽  
Binding Mechanism ◽  
Therapeutic Application ◽  
Induced Fit ◽  
Quadruplex Structure ◽  
G Quadruplex

GTX1/4 can induce the formation of an antiparallel G-quadruplex structure in aptamer GO18-T-d and combine steadily in the groove at the top of the G-quadruplex structure. The complex structures and special induced fit mechanism between aptamer and small molecules provide a reference for aptamer development in molecular diagnostics and therapeutic application.

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