AI Article Synopsis
- G-quadruplex DNA, found in human telomeres, is a potential target for cancer treatment, and this study investigates its folding mechanisms using energy landscape theory.
- The research focuses on three G-quadruplex forms - thrombin aptamer, Form 1, and Form 3 - utilizing an all-atom Gō-model for simulations.
- Findings reveal that these G-quadruplexes fold through a two-state mechanism, with Form 3 exhibiting a higher folding energy barrier, indicating it has greater structural stability compared to the other two forms.
Article Abstract
The G-quadruplex DNA formed by the stack of guanines in human telomere sequence is a promising anticancer target. In this study we used the energy landscape theory to elucidate the folding mechanisms for the thrombin aptamer, Form 1 and Form 3 G-quadruplexes. The three G-quadruplexes were simulated with all-atom Gō-model. Results show that, the three G-quadruplexes fold through a two-state mechanism. In the initial stage of the folding process, the compact structures are formed. The G-quadruplexes need to form G-triplex structures on the basis of the compact structures before folding to the native states. The folding free energy barrier of Form 3 G-quadruplex is higher than thrombin aptamer and Form 1, which shows that the structure of Form 3 G-quadruplex has more stability than the other two G-quadruplexes.
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| http://dx.doi.org/10.1007/978-94-017-9245-5_10 | DOI Listing |
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