| Autor: |
Kiana Gholamjani Moghaddam, Majid Hashemianzadeh |
| Jazyk: |
English<br />Persian |
| Rok vydání: |
2015 |
| Předmět: |
|
| Zdroj: |
شیمی کاربردی روز, Vol 10, Iss 36, Pp 177-186 (2015) |
| Druh dokumentu: |
article |
| ISSN: |
2981-2437 |
| DOI: |
10.22075/chem.2015.2816 |
| Popis: |
In recent years, stabilization of G-quadruplex structures with small molecules has attracted considerable attentions as a promising target for cancer therapy. Quinazolone derivatives (QD) are among the most important classes of ligands that is designed and synthesized to stabilize G-quadruplex structures. Understanding the nature of interactions between the ligands and G-quadruplex is of great importance. To precisely investigate how these interactions can be influenced by structural variation of the ligand, binding interactions of two quinazolone derivatives (QD1 and QD2) with G-quadruplex were studied by molecular docking and molecular dynamics simulation. The results revealed that ligand QD1 has stronger interactions with G-quadruplex than QD2. In fact, side chain shortening of these derivatives play a crucial role in hydrogen bond formation and electrostatic interactions with the phosphate backbone of G-quadruplex which is not obtained experimentally. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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