Abstract

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

Olivia Alejandra García-Paz, Edith González-Castillo, Verónica Hernández-Fernández, Yahir Emmanuel Saldaña-Rodríguez, Alexis Yael López-Cortes, Adrián Mundo-Álvarez, Diana Laura Pino-Dircio and Manuel González-Pérez*

ABSTRACT

Glucose is a monosaccharide composed of 6 carbon atoms, 12 hydrogen atoms, and 6 oxygen atoms. Glucose is the essential regulator of insulin secretion by pancreatic β cells. INS is synthesized as a precursor polypeptide with a chain of 86 amino acids called preproinsulin. The primary function of insulin is to counteract the concerted actions of several hormones, including increasing blood glucose; therefore, the metabolic effect of glucose is to maintain low blood glucose concentrations. This research aims to identify the quantum chemical interaction sites of glucose (GLU) in insulin (ISN). The Hyperchem simulator was used as a quantum chemistry simulator. The fundamental basis of quantum calculations was the ETC theory. We calculated GLU's electrostatic potential (EP) using the molecular graphical method in three dimensions. Finally, the ETC was calculated by dividing the gap by EP. HOMO, LUMO, ETC data were taken from GLU and analyzed with INS amino acid sequencing. As a result of this analysis found the following sites where GLU can interact with insulin: 1 Arg unit (1.96%) located in the B chain at site 22 and 2 His units (3.92%) located in sites 5 and 10 of the B chain. It is concluded that INS has three interaction sites where GLU can act on hormones.

Keywords: Glucose, Insulin, Quantum chemistry, Amino acids, Interactions.