Abstract
Carbon nano tubes (CNTS) have two basic structure as single-walled and multi-walled based on hexagonal plexus of carbon atoms. CNTs can serve as platforms to conjugate other compounds specially in medications purposes by immobilization of biomolecules at their surface. Dopamine and serotonin are two biological molecules which have bifunctional activities as hormone and neurotransmitter. These two molecules have important roles as neurotransmitters in the central and peripheral nervous systems but serotonin functions as a mood regulator, while dopamine is connected to the “pleasure center”. In this article we optimized molecular and structural properties of connected dopamine and serotonin with SWNTS with four different diameters (7.0,7.5,7.7 and 10.0 nm) by using molecular quantum methods such as NMR shielding tensor data by B3LYP level of theory with 6-31 G(d) as a basis set, mk and frequency methods. Theoretical computations were performed to study NMR chemical shift data including magnetic shielding tensor (σ, ppm), shielding asymmetry (η), magnetic shielding anisotropy (σaniso), magnetic shielding isotropy (σiso) , skew of a tensor (Κ) and chemical shift anisotropy (Δσ) and span (Ω) at various rotation angles around a specific rotation , physical and chemical properties of atomic nuclei , frequency data by B3LYP/6-31g level of theory and POP method using gaussian 09 program.
Highlights
Dopamine is a medication form of a substance that occurs naturally in the body based on catecholamine and phenethylamine families and suppose to function both as a hormone and a neurotransmitter (Berridge, 2009)
Parameters optimized in Nuclear magnetic resonance (NMR) including magnetic isotropic and magnetic anisotropic shielding, σ11,σ22,σ33, atomic charges, asymmetry parameter (η), chemical shift anisotropy (Δσ ) and span (Ω) as shown in the following result for its fundamental importance in chemistry and biochemistry studies (Facelli, 2002), in which calculated in GIAO magnetic shielding for Dopamine and Serotonin by using B3LYP method with 6-31G(d) basis set which gathered in table 1-2
In this work the NMR parameters as Ab initio calculation of nuclear magnetic shielding such as σiso and σaniso, asymmetry parameter (η), chemical shift anisotropy (Δσ) and span (Ω) for some of the carbon atoms in Dopamine and Serotonin-SWCNT complex have been theoretically studied. the magnetic properties of atomic nuclei and physical and chemical properties of atoms have shown in table 1-2
Summary
Dopamine is a medication form of a substance that occurs naturally in the body based on catecholamine and phenethylamine families and suppose to function both as a hormone and a neurotransmitter (Berridge, 2009) It is known as feel good hormone as the secondary messenger system which sends messages between nerve cells in the braaccouin, binds to receptors in the brain and making them send signals from one cell to another and causes cellular changes that can affect your well-being in a number of ways for instant, in moments of pleasure and reward, we get a rush of dopamine, and when levels are too low, we feel a lack of motivation and feelings of helplessness (Romanelli, 2009; Robinson, 1993). Serotonin [5-hydroxytryptamine (5-HT)] has an important role in many organs as a peripheral hormone transported by blood platelets and is released upon activation (Berger, 2009; Herr, 2017) This diverse functions of serotonin in the brain are mediated by multiple 5-HT receptor subtypes (15 known subtypes). Besides CNTs can cross biological barriers including the cell membrane (Tîlmaciu, 2015; Pantarotto, 2004; Monajjemi,2019)
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