Abstract

SEMI-EMPIRICAL QUANTUM ANALYSIS OF METHOD 3 OF THE INTERACTION OF FENTANYL WITH OPIOID RECEPTORS ?, ? AND ?.

Francisco José Rosales-Hernández, Adrián Álvarez-Aguilar, Jesús Francisco Mondragón-Jiménez, Carlos Arturo Brito-Pérez, Bernardo Ojeda-Lara, *Manuel González-Pérez

ABSTRACT

Fentanyl (FE) is a potent opioid analgesic its main therapeutic effects are analgesia and sedation, as well as physiological functions such as breathing, gastrointestinal transit and stress response, as well as endocrine and immune functions. The main objective of this work is to determine the quantitative semi-empirical analysis of Method 3 (SE-PM3), the interaction between FE and the main human opioid receptors. Hyperchem is a molecular modeling program that allows researchers to do chemical simulations that facilitate the entry of multiple data and apply electron transfer coefficient (ETC) theory. We found that FE is more likely to interact with Aspartic Acid (Asp), Glutamine (Glu) and Methionine (Met) as a reducing agent than as an oxidant. These amino acids are found to be higher in the κ receptor compared to μ and δ. The team concluded that the receptor with the most interaction of FE is the receptor κ to act as a reducer agent of amino acids Asp, Glu and Met.

Keywords: Fentanyl, Opioid Receptors, Quantum Chemistry, Hyperchem.