Theoretical Assessment of the Ligand/Metal/Quadruplex Recognition in the Non-Canonical Nucleic Acids Structures
Abstract
:1. Introduction
2. Results
2.1. Modeled Reactions
2.2. Replacement of K+ with Na+
2.3. Replacement of K+ with Sr2+
2.4. Ligand Complexation by the Studied K@GQႨ+ Structures
3. Discussion
3.1. Effect of the Tetrad Nature
3.2. Effect of the Metal Cation Properties
3.3. Effect of the Dielectric Constant of the Medium
3.4. Effect of the Ligand Addition
4. Materials and Methods
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Sample Availability
References
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Kircheva, N.; Dobrev, S.; Petkova, V.; Bakalova, S.; Kaneti, J.; Angelova, S. Theoretical Assessment of the Ligand/Metal/Quadruplex Recognition in the Non-Canonical Nucleic Acids Structures. Molecules 2023, 28, 6109. https://doi.org/10.3390/molecules28166109
Kircheva N, Dobrev S, Petkova V, Bakalova S, Kaneti J, Angelova S. Theoretical Assessment of the Ligand/Metal/Quadruplex Recognition in the Non-Canonical Nucleic Acids Structures. Molecules. 2023; 28(16):6109. https://doi.org/10.3390/molecules28166109
Chicago/Turabian StyleKircheva, Nikoleta, Stefan Dobrev, Vladislava Petkova, Snezhana Bakalova, Jose Kaneti, and Silvia Angelova. 2023. "Theoretical Assessment of the Ligand/Metal/Quadruplex Recognition in the Non-Canonical Nucleic Acids Structures" Molecules 28, no. 16: 6109. https://doi.org/10.3390/molecules28166109