Theoretical study of electron transfer process between fullerenes and neurotransmitters; acetylcholine, dopamine, serotonin and epinephrine in nanostructures [neurotransmitters].C n complexes

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• 作者：Avat Arman Taherpour ; Mohammad Rizehbandi ; Fatemeh Jahanian…
• 关键词：Fullerenes ; Neurotransmitters ; Acetylcholine ; Dopamine ; Serotonin ; Epinephrine ; Rehm ; Weller equation ; Free energy of electron transfer ; Electron transfer properties ; Activated free energy of electron transfer ; Marcus theory ; Molecular modeling
• 刊名：Journal of Chemical Biology
• 出版年：2016
• 出版时间：January 2016
• 年：2016
• 卷：9
• 期：1
• 页码：19-29
• 全文大小：645 KB
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• 作者单位：Avat Arman Taherpour (1) (2)
  Mohammad Rizehbandi (3)
  Fatemeh Jahanian (1)
  Ehsan Naghibi (3)
  Nosrat-Allah Mahdizadeh (1)
  
  1. Department of Organic Chemistry, Faculty of Chemistry, Razi University, P.O. Box 67149-67346, Kermanshah, Iran
  2. Medical Biology Research Center, Kermanshah University of Medical Sciences, Kermanshah, Iran
  3. Chemistry Department, Graduate Faculty, Islamic Azad University, Arak Branch, P. O. Box 38135-567, Arak, Iran
  
• 刊物主题：Physical Chemistry; Biophysics and Biological Physics; Cell Biology; Pharmacology/Toxicology; Biochemistry, general;
• 出版者：Springer Berlin Heidelberg
• ISSN：1864-6166

文摘

Neurotransmitters are the compounds which allow the transmission of signals from one neuron to the next across synapses. They are the brain chemicals that communicate information throughout brain and body. Fullerenes are a family of carbon allotropes, molecules composed entirely of carbon, that take the forms of spheres, ellipsoids, and cylinders. Various empty carbon fullerenes (C_n) with different carbon atoms have been obtained and investigated. Topological indices have been successfully used to construct effective and useful mathematical methods to establish clear relationships between structural data and the physical properties of these materials. In this study, the number of carbon atoms in the fullerenes was used as an index to establish a relationship between the structures of neurotransmitters (NTs) acetylcholine (AC) 1, dopamine (DP) 2, serotonin (SE) 3, and epinephrine (EP) 4 as the well-known redox systems and fullerenes C _n (n = 60, 70, 76, 82, and 86) which create [NT].C_n; A-1 to A-5 up to D-1 to D-5. The relationship between the number of carbon atoms and the free energy of electron transfer (ΔG _et(n); n = 1–4) is assessed using the Rehm-Weller equation for A-1 to A-5 up to D-1 to D-5 supramolecular [NT].C_n complexes. The calculations are presented for the four reduction potentials ( Red. E ₁ to Red. E ₄ ) of fullerenes C _n . The results were used to calculate the four free energy values of electron transfer (ΔG _et(1) to ΔG _et(4)) of the supramolecular complexes A-1 to A-8 up to D-1 to D-8 for fullerenes C₆₀ to C₁₂₀. The first to fourth free activation energy values of electron transfer and the maximum wavelength of the electron transfers, ΔG # _et(n) and λ _et (n = 1–4), respectively, were also calculated in this study for A-1 to A-8 up to D-1 to D-8 in accordance with the Marcus theory. Keywords Fullerenes Neurotransmitters Acetylcholine Dopamine Serotonin Epinephrine Rehm-Weller equation Free energy of electron transfer Electron transfer properties Activated free energy of electron transfer Marcus theory Molecular modeling