Abstract

MOLECULAR ANALYSIS OF THE INTERACTION OF 2, 3, 7, 8-TETRACHLORODIBENZO-P-DIOXIN AND, ARYL HYDROCARBON RECEPTOR (AHR) FROM A PERSPECTIVE OF THE QUANTUM CHEMISTRY

Luz del Carmen Palma-Ruanova, Emmanuel Rojas-Morales, Sheila Cortazar-Moya, María del Rosario Leticia Cabrera-Lara and Manuel González-Pérez*

ABSTRACT

Dioxins (DX), are compounds that are part of the group of persistent organic pollutants. The 2, 3, 7, 8-tetrachlorodibenzo-para-dioxin (TCDD) is associated with reproductive and developmental problems. It is also said, that this group of DX can affect the immune system and interfere with hormonal activity to cause cancer. The aim of this study was to calculate the biochemical interactions between the AHR receptor and, the DX-TCDD. The calculations of the parameters and variables of the interactions were carried out with the quantum Semi-Empirical Parameterized Method 3 (SE-PM3). The percentages of amino acid (aa) content of AHR were calculated according to data reported to the National Center for Biotechnology Information (NCBI) Reference NP_001612.1. The results of TCDD and 20 amino acids of the AHR in cross bands (mixed) show that interaction most likely is Tryptophan-TCCD because the Electron Transfer Coefficient (ETC) is the lowest. Our work coincides with the work reported by Whelan et al. (2010) and Andreas et al. (2002). They say that histidine and lysine, respectively, are critical amino acids in the interaction between receptor and DX AHR. We report our finding three more interactions. The interactions reported here are essential points between the AHR receptor and specifically TCDD.

Keywords: Tryptophan-TCCD because the Electron Transfer Coefficient (ETC) is the lowest.