THz vibrational spectroscopy for RNA basepair cocrystals and oligonucleotide sequences

Abstract Fourier infrared spectrometer and X-ray diffractometer were used to detect the spectra of lab-made U:A (uracil and adenine hydrate dried at room temperature), lab-made C:G (cytosine and guanine hydrate dried at room temperature), U + A (mixture of uracil and adenine), and C + G (mixture of cytosine and guanine). The results of our testing showed that U:A did not form a eutectic, but C:G did. In order to further characterize the vibrational modes of RNA base pair crystals, the absorption spectra of 1‑methyl‑5‑bromouracil‑9‑methyladenine (abbreviated as 1M5BU:9MA) and 1‑methylcytosine‑9‑ethylguanine (abbreviated as 1MC:9EG) were calculated based on the PBC-GEBF (generalized energy-based fragmentation approach under periodic boundary conditions) method. To further study the effect of substituents on the vibrational mode of the crystal structure, the substituents of 1M5BU:9MA and 1MC:9EG were artificially removed. The results of calculation brought out that methyl and ethyl as substituents have little effect on the vibrational spectrum, but halogen atoms such as Br atom in 1M5BU:9MA has a certain influence on the spectrum. Furthermore, THz (terahertz) spectra of the RNA nucleotide sequence 5′-AUCG-3′ was analyzed. In the perspective of the spectra with DNA signatures, their spectra show a great deal of similarity regardless of RNA or DNA, or the base sequence difference. This study will provide a very important information for revealing the role of RNA in the formation of biological macromolecules and its mechanism.