Investigation of K-Serotonin Structure Using Nuclear Magnetic Resonance by Quantum Chemical Methods

Year 2022, Volume 5, Issue 2, 49 - 55, 12.12.2022

Mücahit YILMAZ Hanifi KEBİROGLU

https://doi.org/10.54565/jphcfum.1201785

Abstract

In this study, the K-Serotonin structure formed by adding potassium to Serotonin (5-HT) was investigated by quantum chemical methods. 5-hydroxytryptamine is a neurotransmitter that affects mood, making people feel happy and energetic. 5-HT and 5-HT-potassium were optimized with some base sets to find the optimal band gap using the density function theory (DFT) and Hartree-Fock (HF) method. The most suitable DFT/LanL2DZ was selected for the structure with and without additives. By calculating the values for 5-HT and K-5-HT, the effects of potassium on 5-HT binding were compared.

Keywords

Serotonin (5-HT), K-Serotonin (K-5-HT), DFT, HF, FT-IR, UV-vis, NMR, HOMO-LUMO, DOS

References

• Referans1 B. L. Jacobs and E. C. Azmitia, (1992). Structure and function of the brain 5-HT system, Physiological Reviews 1992 72:1, 165-229.
• Referans2 Mark Tricklebank (Editor), Eileen Daly (Editor), (2019). The 5-HT System: History, Neuropharmacology, and Pathology 1st Edition, Academic Press.
• Referans3 Whitaker-Azmitia, P., (1999). The Discovery of 5-HT and its Role in Neuroscience. Neuropsychopharmacol 21 (Suppl 1), 2–8, https://doi.org/10.1016/S0893-133X(99)00031-7
• Referans4 Bowker RM, Westlund KN, Coulter JD. Origins of serotonergic projections to the spinal cord in rat: an immunocyto-chemical-retrograde transport study. Brain Res. 1981;226(1-2):187-99. oi: 0006-8993(81)91092-1
• Referans5 Perrier J. F. (2016). Modulation of motoneuron activity by serotonin. Danish medical journal, 63(2), B5204.
• Referans6 Torres, S., Nowson, C., & Worsley, A. (2008). Dietary electrolytes are related to mood. British Journal of Nutrition, 100(5), 1038-1045. doi:10.1017/S0007114508959201
• Referans7 Lack, B. Daya, S. and Nyokong, T. (2001), Interaction of 5-HT and melatonin with sodium, potassium, calcium, lithium and aluminium. Journal of Pineal Research, 31: 102-108. https://doi.org/10.1034/j.1600-079x.2001.310202.x
• Referans8 Torres, S., Nowson, C., & Worsley, A. (2008). Dietary electrolytes are related to mood. British Journal of Nutrition, 100(5), 1038-1045. doi:10.1017/S0007114508959201
• Referans9 Dluhy, R. G., Axelrod, L., Underwood, R. H., & Williams, G. H. (1972). Studies of the control of plasma aldosterone concentration in normal man. II. Effect of dietary potassium and acute potassium infusion. The Journal of clinical investigation, 51(8), 1950–1957. https://doi.org/10.1172/JCI107001
• Referans10 Dennington R.D., Keith T.A., Millam J.M., GaussView 6.0. 16, Semichem. Inc., Shawnee Mission KS, 2016.
• Referans11 Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Nakatsuji H., Gaussian09 Revision D. 01, Gaussian Inc.,Wallingford CT, 2009. http://www.gaussian.com.
• Referans12 Becke A. D., Perspective: Fifty years of density-functional theory in chemical physics, The Journal of Chemical Physics, 140(18) (2014) 18A301.
• Referans13 Lee C., Yang W., Parr R. G., Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical Review B., 37(2) (1988) 785.
• Referans14 Zhao Y., Truhlar D. G., The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals, Theoretical Chemistry Accounts, 120(1-3) (2008) 215-241.
• Referans15 Rassolov V.A., Ratner M.A., Pople J.A., Redfern P.C., Curtiss L.A., 6-31G* basis set for third-row atoms, J. Comput. Chem., 22 (9) (2001) 976–984.
• Referans16 EL Aatiaoui, A., Koudad, M., Chelfi, T., ERKAN, S., Azzouzi, M., Aouniti, A., & Oussaid, A., Experimental and theoretical study of new Schiff bases based on imidazo (1, 2-a) pyridine as corrosion inhibitor of mild steel in 1M HCl, Journal of Molecular Structure, (2021) 1226 129372.
• Referans17 Al-Otaibi J. S., Mary Y. S., Mary Y. S., Kaya S., Erkan S., Spectral analysis and DFT investigation of some benzopyran analogues and their self-assemblies with graphene, Journal of Molecular Liquids, 317 (2020) 113924.
• Referans18 Perkampus, H.-H., (2013). UV-VIS Spectroscopy and its Applications, Springer-Verlag Berlin Heidelberg, Germany.
• Referans19 Kaya S., Kaya C., A new method for calculation of molecular hardness: a theoretical study, Computational and Theoretical Chemistry, 1060 (2015) 66-70.
• Referans20 Farkas, Ödön & Schlegel, H.. (2003). Geometry optimization methods for modeling large molecules. Journal of Molecular Structure-theochem - J MOL STRUC-THEOCHEM. 666. 31-39. 10.1016/j.theochem.2003.08.010.
• Referans21 Fleming, I. (1982). Frontier Orbitals and Organic Chemical Reactions 1976. Willey and Sons, London.
• Referans22 RO. MU. Jauhar, Paavai. Era, P. Vivek, G. Vinitha, P. Murugakoothan, Synthesis, structural, frontier molecular orbitals, Hirshfeld analysis and luminescence properties of an organic 2-amino-4, 6-dimethoxypyrimidine 4-methylbenzenesulfonic acid monohydrate single crystal, Chinese Journal of Physics, Volume 60, 2019, Pages 262-270, ISSN 0577-9073, https://doi.org/10.1016/j.cjph.2019.05.012.
• Referans23 Meryem Alp, Senay Yurdakul, Belgin Erdem, Experimental and Theoretical Vibrational Spectroscopic Investigations, DFT quantum chemical analysis, biological activities and Molecular docking on 4,4′-Dimethoxy-2,2′-Bipyridine, Journal of Molecular Structure, Volume 1260, 2022, 132846, ISSN 0022-2860, https://doi.org/10.1016/j.molstruc.2022.132846.
• Referans24 Jai Kishan Ojha, B. Venkatram Reddy, G. Ramana Rao, Vibrational analysis and valence force field for nitrotoluenes, dimethylanilines and some substituted methylbenzenes, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 96, 2012, Pages 632-643, ISSN 1386-1425, https://doi.org/10.1016/j.saa.2012.06.035.
• Referans25 V. Jaravine, I. Ibraghimov, V.Y. Orekhov, Removal of a time barrier for high-resolution multidimensional NMR spectroscopy, Nature Methods 3 (8) (2006) 605–607.
• Referans26 M. Mobli, J.C. Hoch, Nonuniform sampling and non-Fourier signal processing methods in multidimensional NMR, Progress in Nuclear Magnetic Resonance Spectroscopy 83 (2014) 21–41.
• Referans27 D. Chen, Z. Wang, D. Guo, V. Orekhov, X. Qu, Review and prospect: deep learning in nuclear magnetic resonance spectroscopy, Chemistry–A European Journal 26 (46) (2020) 10391–10401.
• Referans28 T. Qiu, Z. Wang, H. Liu, D. Guo, X. Qu, Review and prospect: NMR spectroscopy denoising and reconstruction with low-rank Hankel matrices and tensors, Magnetic Resonance in Chemistry 59 (3) (2021) 324–345.
• Referans29 Nawel Khelloul, Khaled Toubal, Nourdine Boukabcha, Necmi Dege, Ahmed Djafri, Nour El Houda Belkafouf, Nadia Benhalima, Ayada Djafri, Abdelkader Chouaih, Yusuf Atalay. (2022) 2-thioxo -3N-(2-ethoxyphenyl) -5[4′-methyl -3′N-(2′-ethoxyphenyl) thiazol-2′(3′H)-ylidene] thiazolidin-4-one: Growth, spectroscopic behavior, single-crystal investigation, Hirshfeld surface analysis, DFT/TD-DFT computational studies and NLO evaluation. Phosphorus, Sulfur, and Silicon and the Related Elements 0:0, pages 1-16.
• Referans30 O'boyle, N.M., Tenderholt, A.L. and Langner, K.M. (2008), cclib: A library for package-independent computational chemistry algorithms. J. Comput. Chem., 29: 839-845. https://doi.org/10.1002/jcc.20823