Abstract

STUDY OF QUANTUM CHEMICAL INTERACTIONS OF THEOBROMINE AND SOME NEUROTRANSMITTERS

*Manuel González-Pérez, Daniela Barroeta-Gómez, Andrés David Pérez-Sánchez, Alondra Suleni Rodríguez-Asenjo

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Abstract

Theobromine (TB) is a primary methylxanthine found in cocoa beans; can prevent or reduce vascular complications of diabetes. This primary methylxanthine was used in conjunction with other methylxanthines to treat respiratory disorders, but it disappeared from clinical use due to its low potency as a bronchodilator. We use Hyperchem's semiempirical parameterized model number 3 (SE-PM3) to draw the corresponding molecules. The geometry was optimized with the Polak Ribiere method, and the variables of HOMO-LUMO, Bandgap (BG), Electrostatic Potential (EP), and other properties were calculated, resulting in a tab-delimited table of ETCs for BG and EP. The ETC value of the TBR is at the bottom of the quantum well. This location indicates that TBR is very stable against the neurotransmitters described here. TBR is an excellent antioxidant of the nine neurotransmitters discussed. TBR is slightly soluble in water but very easy to oxidize by O2.

Keywords: Quantum chemistry, neurotransmitters, theobromine, antioxidant.