Estudo Teórico de Propriedades Estruturais e Eletrônicas e a construção de Modelos QSAR aplicados ao Cálculo da LD50 de alguns Neurotransmissores

Abstract

Neurotransmitters are chemicals produced by neurons with the biosignaling function, acting on synapses, which are the junction point of the neuron with another cell. There are three main categories of neurotransmitters, amino acids, biogenic amines and peptides. Studies have been conducted to understand how these substances are synthesized, their storage, transport and synapse mechanisms. In this work, molecular modeling was performed for nine neurotransmitters, Dopamine, Serotonin, Acetylcholine, Glutamic Acid, Adrenaline, Morphine,-Butyric Acid, Melatonin and Noradrenaline. Molecular modeling was performed using ab initio (HF and MP2), Density Functional Theory (DFT-B3LYP) and Semi-Empirical (AM1) methods, using the Gaussian 09 program. structural and electronic structures for the nine molecules, including total energy, Homo orbital energy and Lumo, ionization potential, electronic a nity, neutral molecule volumes, and the volume of their cations and anions, etc. These properties were analyzed by quantitative structure-activity relationship (QSAR), and mathematical models were constructed to predict, through multivariate analysis, the LD50 for these molecules