Investigating the effect of external electric field on the neurotransmitters acetylcholine, dopamine, GABA, glutamate and serotonin using density functional theory method

Document Type : Original Article

Authors

• M|ohammad Erfan Zand ¹
• Mohammad Reza Bozorgmehr ²
• Mohammad Momen Heravi ³
• Safar Ali Beyramabadi ⁴

¹ Department of Chemistry, Mashhad Branch, islamic azad university, Mashhad, Iran

² Rahnamaee Road, No. 24

³ Department of chemistry, Mashhad Branch, islamic Azad university, Mashhad, Iran

⁴ Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran

Abstract

Today, the nervous system is exposed to various electric fields caused by the use of various electronic devices such as mobile phones. On the other hand, the effect of these electric fields on the nervous system is not known and research in this field is important. In this article, the effect of applying an electric field on some of the most important neurotransmitters of the nervous system has been investigated by the method of density functional theory. For this purpose, the structure of neurotransmitters acetylcholine, dopamine, GABA, glutamate and serotonin were optimized with B3LYP level and 6-311++G** basis function. Then electric fields with different intensities from 0.001 to 0.01 AU in steps of 0.001 were applied to them. Structural parameters and quantum descriptors such as electron affinity, ionization energy, chemical potential, hardness, electronegativity and electrophilicity of neurotransmitters were calculated. Also, the partial charge change of their constituent atoms in the presence of different electric fields was investigated. The results show that the lowest contribution of charge changes is in hydrogen atoms. In general, with the increase of the electric field, the electronegativity increased, and the chemical potential and electrophilicity decreased.

Keywords

• Neurotransmitter
• dopamine
• optimization
• quantum descriptor

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