Abstract

ANALYSIS OF CAFFEINE AND ITS INTERACTION WITH THE SLEEP HORMONE (MELATONIN), APPLYING QUANTUM CHEMISTRY

Adrián Mundo-Álvarez, Diana Laura Pino-Dircio, Yahir Emmanuel Saldaña-

Abstract

Caffeine (CFI) is an alkaloid from the xanthine group that acts as a stimulant and psychoactive substance. This substance is found naturally in various species of plants. The primary sources of CFI are coffee, tea, guarana, yerba mate, and cocoa. Our objective in this research was to analyze caffeine and its interaction with the sleep hormone Melatonin (MLT), applying quantum chemistry. Hyperchem software was used as a quantum chemistry simulator. The fundamental basis of quantum calculations was the Electron Transfer Coefficient (ETC) theory. We calculated the Electrostatic Potential (EP) and used the Plot Molecular Graph method in three dimensions. Finally, the ETC was calculated by dividing the Bandgap (Bg) by the EP. The result of the HOMO and LUMO data for CFI and MLT, the ETC is slightly lower when CFI acts as an oxidant. With this, we can confirm that CFI oxidizes MLT as it competes with it. This fact confirms that CFI blocks MLT production. Another significant result is that the ETC is lower when CFI acts as an antioxidant or reducer; with this, we confirm that CFI is an excellent antioxidant of adrenaline. In conclusion, we can say that CFI oxidizes MLT, while it is an excellent antioxidant for adrenaline. Our results coincide with the behavior of patients who ingest CFI daily.

Keywords: Caffeine, melatonin, adrenaline, neurotransmitters, quantum chemistry.