|
Theoretical study of peptide nucleic acid with (2?R,4?R)-prolyl-(1S,2S)-2-aminocyclobutanecarboxylic acid backbone binding to DNA and self-pairing |
|---|---|
| รหัสดีโอไอ | |
| Creator | Khatcharin Siriwong |
| Title | Theoretical study of peptide nucleic acid with (2?R,4?R)-prolyl-(1S,2S)-2-aminocyclobutanecarboxylic acid backbone binding to DNA and self-pairing |
| Contributor | Amphawan Maitarad, Nattawee Poomsuk, Chittima Laohpongspaisan |
| Publisher | Asia-Pacific Journal of Science and Technology |
| Publication Year | 2561 |
| Journal Title | Asia-Pacific Journal of Science and Technology |
| Journal Vol. | 23 |
| Journal No. | 2 |
| Page no. | 1-7 |
| Keyword | Peptide nucleic acid, Molecular dynamics simulation, Quantum calculation |
| URL Website | https://www.tci-thaijo.org/index.php/APST/index |
| Website title | https://www.tci-thaijo.org/index.php/APST/issue/view/9989 |
| ISSN | 2539-6293 |
| Abstract | The binding ability of pyrrolidinyl peptide nucleic acid (PNA) binding to its complementary DNA and self-paring has been studied experimentally. However, a detailed understanding of the binding property is still unclear due to the lack of their crystallographic data. In this work, structural and energetic properties of PNA-DNA and PNA-PNA duplexes were studied using molecular dynamics (MD) simulations and quantum calculations. The studied pyrrolidinyl PNA backbone was (2?R,4?R)-prolyl-(1S,2S)-2-aminocyclobutanecarboxylic acid. MD simulations of three different forms (A, B and Pform) were performed in order to investigate the probable duplex conformation. As the results, PNA-PNA duplex exhibited the structural feature between A- and P-type conformations, while PNA-DNA double helix clearly showed the characteristic of B-form. In addition, quantum calculations revealed that the interaction of PNA-DNA duplex was larger than that of PNA-PNA duplex, indicating higher intrinsic stability of PNA-DNA compared to PNA-PNA double strand. This research may lead to a design of PNA for further applications. |
