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Nuclear Magnetic Resonance and Quantum Chemical Calculations of Ca+2 Doped Norepinephrine Molecule by Using DFT and HF Methods

Year 2024, Volume: 10 Issue: 1, 1 - 11, 30.06.2024

Mücahit Yılmaz , Hanifi Kebiroglu

https://doi.org/10.29132/ijpas.1376725
Cited By: 1

Abstract

Norepinephrine plays an important role in many processes such as stress response, attention, alertness, blood pressure regulation, neurotransmission and emotional states. In this study, the molecule was optimized in order to get knowledge about the formation of the Ca+2 doped norepinephrine complex and the functions of norepinephrine in neurotransmission or other cellular processes by interacting with calcium. Quantum mechanical calculations such as FT-IR, Nuclear Magnetic Resonance (NMR), HO-MO-LUMO structure with the energy level diagram, UV-visible absorption, The density of states (DOS) of the optimized molecule were performed. The physical and chemical structure characteristics of the norepinephrine molecule and the change of its structural properties by molecular bonding with Ca+2 were investigated.

Keywords

NMR DFT HF FT-IR UV- Vis

References

  • Silverberg, A. B., Shah, S. D., Haymond, M. W., & Cryer, P. E. (1978). norepinephrine: hormone and neurotransmitter in man. American Journal of Physiology-Endocrinology and Metabolism, 234(3), E252.
  • Schwarz, L. A., & Luo, L. (2015). Organization of the locus coeruleus-norepinephrine sys-tem. Current Biology, 25(21), R1051-R1056.
  • Moret, C., & Briley, M. (2011). The importance of norepinephrine in depres-sion. Neuropsychiatric disease and treatment, 7(sup1), 9-13.
  • Ressler, K. J., & Nemeroff, C. B. (1999). Role of norepinephrine in the pathophysiology and treatment of mood disorders. Biological psychiatry, 46(9), 1219-1233.
  • Goddard, A. W., Ball, S. G., Martinez, J., Robinson, M. J., Yang, C. R., Russell, J. M., & Shekhar, A. (2010). Current perspectives of the roles of the central norepinephrine system in anxiety and depression. Depression and anxiety, 27(4), 339-350.
  • Nutt, D. J., Baldwin, D. S., & Clayton, A. H. (2006). The role of dopamine and norepinephrine in depression and antidepressant treatment. Journal of Clinical Psychiatry, 67(Suppl 6), 3-8.
  • Shellenberger, M. K., & Gordon, J. H. (1971). A rapid, simplified procedure for simultaneous assay of norepinephrine, dopamine, and 5-hydroxytryptamine from discrete brain are-as. Analytical Biochemistry, 39(2), 356-372.
  • Turner, M. (1971). Ball and stick models for organic chemistry. Journal of Chemical Educa-tion, 48(6), 407.
  • Paukert, M., Agarwal, A., Cha, J., Doze, V. A., Kang, J. U., & Bergles, D. E. (2014). norepi-nephrine controls astroglial responsiveness to local circuit activity. Neuron, 82(6), 1263-1270.
  • [Dennington, R., Keith, T. A., & Millam, J. M. (2016). GaussView, version 6.0. 16. Semichem Inc Shawnee Mission KS.
  • Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., ... & Cioslowski, J. (2009). Uranyl Extraction by N, N-Dialkylamide Ligands Studied by Static and Dynamic DFT Simulations. In Gaussian 09. Gaussian Inc Wallingford.
  • O'boyle, N. M., Tenderholt, A. L., & Langner, K. M. (2008). Cclib: a library for package‐independent computational chemistry algorithms. Journal of computational chemistry, 29(5), 839-845.
  • Kebiroğlu, H. (2023). Investigation of Electronic and Spectroscopic Properties of Ca-Phosphosilicate molecule by Quantum Programming. Journal of Physical Chemistry and Functional Materials, 6(1), 77-82.
  • Yılmaz, M., & Kebiroglu, H. (2022). Investigation of K-Serotonin Structure Using Nuclear Magnetic Resonance by Quantum Chemical Methods. Journal of Physical Chemistry and Func-tional Materials, 5(2), 49-55.
  • Jacquemin, D., Wathelet, V., Perpete, E. A., & Adamo, C. (2009). Extensive TD-DFT benchmark: singlet-excited states of organic molecules. Journal of Chemical Theory and Com-putation, 5(9), 2420-2435.
  • Head-Gordon, M., Rico, R. J., Oumi, M., & Lee, T. J. (1994). A doubles correction to elec-tronic excited states from configuration interaction in the space of single substitutions. Chemical Physics Letters, 219(1-2), 21-29.
  • Pandey, U., Srivastava, M., Singh, R. P., & Yadav, R. A. (2014). DFT study of conformational and vibrational characteristics of 2-(2-hydroxyphenyl) benzothiazole molecule. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 129, 61-73.
  • Xie, B., Wang, Q., Long, X., Hu, S., & Gao, T. (2020). Density Function Theory Study on the Reaction Mechanism of Cerium with Oxygen for Ce-bearing Aerosol Particle Formation. Journal of Wuhan University of Technology-Mater. Sci. Ed., 35, 501-505.
  • Magyar, R. J., Tretiak, S., Gao, Y., Wang, H. L., & Shreve, A. P. (2005). A joint theoretical and experimental study of phenylene–acetylene molecular wires. Chemical physics let-ters, 401(1-3), 149-156.

Year 2024, Volume: 10 Issue: 1, 1 - 11, 30.06.2024

Mücahit Yılmaz , Hanifi Kebiroglu

https://doi.org/10.29132/ijpas.1376725
Cited By: 1

Abstract

References

  • Silverberg, A. B., Shah, S. D., Haymond, M. W., & Cryer, P. E. (1978). norepinephrine: hormone and neurotransmitter in man. American Journal of Physiology-Endocrinology and Metabolism, 234(3), E252.
  • Schwarz, L. A., & Luo, L. (2015). Organization of the locus coeruleus-norepinephrine sys-tem. Current Biology, 25(21), R1051-R1056.
  • Moret, C., & Briley, M. (2011). The importance of norepinephrine in depres-sion. Neuropsychiatric disease and treatment, 7(sup1), 9-13.
  • Ressler, K. J., & Nemeroff, C. B. (1999). Role of norepinephrine in the pathophysiology and treatment of mood disorders. Biological psychiatry, 46(9), 1219-1233.
  • Goddard, A. W., Ball, S. G., Martinez, J., Robinson, M. J., Yang, C. R., Russell, J. M., & Shekhar, A. (2010). Current perspectives of the roles of the central norepinephrine system in anxiety and depression. Depression and anxiety, 27(4), 339-350.
  • Nutt, D. J., Baldwin, D. S., & Clayton, A. H. (2006). The role of dopamine and norepinephrine in depression and antidepressant treatment. Journal of Clinical Psychiatry, 67(Suppl 6), 3-8.
  • Shellenberger, M. K., & Gordon, J. H. (1971). A rapid, simplified procedure for simultaneous assay of norepinephrine, dopamine, and 5-hydroxytryptamine from discrete brain are-as. Analytical Biochemistry, 39(2), 356-372.
  • Turner, M. (1971). Ball and stick models for organic chemistry. Journal of Chemical Educa-tion, 48(6), 407.
  • Paukert, M., Agarwal, A., Cha, J., Doze, V. A., Kang, J. U., & Bergles, D. E. (2014). norepi-nephrine controls astroglial responsiveness to local circuit activity. Neuron, 82(6), 1263-1270.
  • [Dennington, R., Keith, T. A., & Millam, J. M. (2016). GaussView, version 6.0. 16. Semichem Inc Shawnee Mission KS.
  • Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., ... & Cioslowski, J. (2009). Uranyl Extraction by N, N-Dialkylamide Ligands Studied by Static and Dynamic DFT Simulations. In Gaussian 09. Gaussian Inc Wallingford.
  • O'boyle, N. M., Tenderholt, A. L., & Langner, K. M. (2008). Cclib: a library for package‐independent computational chemistry algorithms. Journal of computational chemistry, 29(5), 839-845.
  • Kebiroğlu, H. (2023). Investigation of Electronic and Spectroscopic Properties of Ca-Phosphosilicate molecule by Quantum Programming. Journal of Physical Chemistry and Functional Materials, 6(1), 77-82.
  • Yılmaz, M., & Kebiroglu, H. (2022). Investigation of K-Serotonin Structure Using Nuclear Magnetic Resonance by Quantum Chemical Methods. Journal of Physical Chemistry and Func-tional Materials, 5(2), 49-55.
  • Jacquemin, D., Wathelet, V., Perpete, E. A., & Adamo, C. (2009). Extensive TD-DFT benchmark: singlet-excited states of organic molecules. Journal of Chemical Theory and Com-putation, 5(9), 2420-2435.
  • Head-Gordon, M., Rico, R. J., Oumi, M., & Lee, T. J. (1994). A doubles correction to elec-tronic excited states from configuration interaction in the space of single substitutions. Chemical Physics Letters, 219(1-2), 21-29.
  • Pandey, U., Srivastava, M., Singh, R. P., & Yadav, R. A. (2014). DFT study of conformational and vibrational characteristics of 2-(2-hydroxyphenyl) benzothiazole molecule. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 129, 61-73.
  • Xie, B., Wang, Q., Long, X., Hu, S., & Gao, T. (2020). Density Function Theory Study on the Reaction Mechanism of Cerium with Oxygen for Ce-bearing Aerosol Particle Formation. Journal of Wuhan University of Technology-Mater. Sci. Ed., 35, 501-505.
  • Magyar, R. J., Tretiak, S., Gao, Y., Wang, H. L., & Shreve, A. P. (2005). A joint theoretical and experimental study of phenylene–acetylene molecular wires. Chemical physics let-ters, 401(1-3), 149-156.
There are 19 citations in total.

Details

Primary Language English
Subjects Atomic and Molecular Physics
Journal Section Articles
Authors

Mücahit Yılmaz 0000-0003-0048-2233

Hanifi Kebiroglu 0000-0002-6764-3364

Early Pub Date June 28, 2024
Publication Date June 30, 2024
Submission Date October 16, 2023
Acceptance Date May 9, 2024
Published in Issue Year 2024 Volume: 10 Issue: 1

Cite

APA Yılmaz, M., & Kebiroglu, H. (2024). Nuclear Magnetic Resonance and Quantum Chemical Calculations of Ca+2 Doped Norepinephrine Molecule by Using DFT and HF Methods. International Journal of Pure and Applied Sciences, 10(1), 1-11. https://doi.org/10.29132/ijpas.1376725
AMA Yılmaz M, Kebiroglu H. Nuclear Magnetic Resonance and Quantum Chemical Calculations of Ca+2 Doped Norepinephrine Molecule by Using DFT and HF Methods. International Journal of Pure and Applied Sciences. June 2024;10(1):1-11. doi:10.29132/ijpas.1376725
Chicago Yılmaz, Mücahit, and Hanifi Kebiroglu. “Nuclear Magnetic Resonance and Quantum Chemical Calculations of Ca+2 Doped Norepinephrine Molecule by Using DFT and HF Methods”. International Journal of Pure and Applied Sciences 10, no. 1 (June 2024): 1-11. https://doi.org/10.29132/ijpas.1376725.
EndNote Yılmaz M, Kebiroglu H (June 1, 2024) Nuclear Magnetic Resonance and Quantum Chemical Calculations of Ca+2 Doped Norepinephrine Molecule by Using DFT and HF Methods. International Journal of Pure and Applied Sciences 10 1 1–11.
IEEE M. Yılmaz and H. Kebiroglu, “Nuclear Magnetic Resonance and Quantum Chemical Calculations of Ca+2 Doped Norepinephrine Molecule by Using DFT and HF Methods”, International Journal of Pure and Applied Sciences, vol. 10, no. 1, pp. 1–11, 2024, doi: 10.29132/ijpas.1376725.
ISNAD Yılmaz, Mücahit - Kebiroglu, Hanifi. “Nuclear Magnetic Resonance and Quantum Chemical Calculations of Ca+2 Doped Norepinephrine Molecule by Using DFT and HF Methods”. International Journal of Pure and Applied Sciences 10/1 (June 2024), 1-11. https://doi.org/10.29132/ijpas.1376725.
JAMA Yılmaz M, Kebiroglu H. Nuclear Magnetic Resonance and Quantum Chemical Calculations of Ca+2 Doped Norepinephrine Molecule by Using DFT and HF Methods. International Journal of Pure and Applied Sciences. 2024;10:1–11.
MLA Yılmaz, Mücahit and Hanifi Kebiroglu. “Nuclear Magnetic Resonance and Quantum Chemical Calculations of Ca+2 Doped Norepinephrine Molecule by Using DFT and HF Methods”. International Journal of Pure and Applied Sciences, vol. 10, no. 1, 2024, pp. 1-11, doi:10.29132/ijpas.1376725.
Vancouver Yılmaz M, Kebiroglu H. Nuclear Magnetic Resonance and Quantum Chemical Calculations of Ca+2 Doped Norepinephrine Molecule by Using DFT and HF Methods. International Journal of Pure and Applied Sciences. 2024;10(1):1-11.

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