Abstract

DEMONSTRATION OF THE CARCINOGENIC TOXICITY OF AFLATOXIN B1 VS NITROGEN BASES (DNA, RNA) USING QUANTUM CHEMISTRY

Manuel González Pérez*

ABSTRACT

Aflatoxins are fungal metabolites found in feed and food. Aspergillus fungi produce these carcinogenic mycotoxins. This research aims to demonstrate the carcinogenic toxicity of aflatoxin b1 (AFB1) vs. nitrogenous bases (BN) using quantum chemistry. An ordering taken two at a time was used to calculate all possible interactions between AFB1 and BNs. Parameterized semi-empirical model number 3 (SE-PM3) was used to draw the corresponding molecules in the Hyperchem simulator. The geometry was optimized with the Polak Ribiere method, and the variables of HOMO-LUMO, BG, EP, and other properties were calculated. These calculations resulted in a tab-delimited table for BG and EP. It is observed that the oxidative interactions of AFB1 are located at the bottom of the quantum well. This location indicates that AFB1 is a powerful oxidant of BN. DNA interactions have higher chemical affinity than RNA interactions. These quantum calculations show that AFB1 is an oxidizing and mutagenic agent for nucleic acids.

Keywords: Carcinogenic toxicity, AFB1, Nitrogen bases, DNA, RNA, Quantum chemistry.