Abstract

ANALYSIS OF THE SITES OF QUANTUM CHEMICAL INTERACTIONS OF CORTISOL ON INSULIN

Edith González-Castillo1, Olivia Alejandra García-Paz1, Verónica Hernández-Fernández1, Yahir Emmanuel Saldaña-Rodríguez2, Alexis Yael López-Cortes2, Adrián Mundo-Álvarez3, Diana Laura Pino-Dircio3 and Manuel González-Pérez4*

ABSTRACT

Cortisol (CTS) is the primary endogenous glucocorticoid secreted by the adrenal cortex. Approximately 90% of circulating CTS is bound to corticosteroid-binding globulin (CBG), and less than 10% is found in the free, biologically active form in plasma. CTS has several critical physiological actions on metabolism, cardiovascular function, and the immune system. CTS contributes to glucose intolerance and reduces insulin sensitivity. In metabolic diseases such as DM and emotional states such as stress, CTS is chronically secreted in larger quantities; increased CTS secretion contributes to increased blood glucose and, as a result, to the maintenance of metabolic uncontrollability. This research aimed to identify the sites of chemical-quantum interactions of cortisol (CTS) on insulin (INS). The HiperChem simulator was usedas a quantum chemistry simulator. The fundamental basis of quantum calculations was the ETC theory. Using the molecular graph method, we calculated the electrostatic potential (EP) of CTS in three dimensions. Finally, the ETC was calculated by dividing the bandgap by the EP. HOMO, LUMO, and ETC data were taken from CTS and analyzed with INS amino acid (AA) sequencing. As a result, it was obtained that INS has three sites where CTS can act on this hormone: 1 Arg unit located on the B chain at site 22 and 2 His units located on the B chain at sites 5 and 10; These AAs have an ETC of 27,603 and 27,665, respectively. It is generally established that CTS tend to oxidize towards these AAs.

Keywords: Cortisol, Insulin, Hormone, Interactions, Amino acids, Quantum Chemistry.